FMO DATABASE

FMODB ID: 2N8JR

Calculation Name: 3ANW-B-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3ANW

Chain ID: B

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q5JIT2

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1641588.215856
FMO2-HF: Nuclear repulsion	1575087.634306
FMO2-HF: Total energy	-66500.58155
FMO2-MP2: Total energy	-66697.132261

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:-6:ASN)

Summations of interaction energy for fragment #1(B:-6:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.657	2.276	-0.013	-0.794	-0.812	0.001

Interaction energy analysis for fragmet #1(B:-6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	-4	PHE	0	0.038	0.026	3.842	0.823	2.442	-0.013	-0.794	-0.812	0.001
4	B	-3	GLN	0	-0.012	-0.020	6.286	-0.416	-0.416	0.000	0.000	0.000	0.000
5	B	-2	GLY	0	0.003	0.004	9.478	0.147	0.147	0.000	0.000	0.000	0.000
6	B	-1	SER	0	-0.005	0.006	12.108	0.061	0.061	0.000	0.000	0.000	0.000
7	B	0	HIS	0	-0.052	-0.026	14.800	-0.060	-0.060	0.000	0.000	0.000	0.000
8	B	1	MET	0	-0.009	-0.006	16.122	0.016	0.016	0.000	0.000	0.000	0.000
9	B	2	PHE	0	-0.031	0.002	18.927	0.000	0.000	0.000	0.000	0.000	0.000
10	B	3	THR	0	0.012	-0.018	21.195	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	4	GLY	0	-0.031	0.002	23.772	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	5	LYS	1	0.862	0.938	26.224	0.039	0.039	0.000	0.000	0.000	0.000
13	B	6	ALA	0	-0.026	-0.007	27.276	0.002	0.002	0.000	0.000	0.000	0.000
14	B	7	LEU	0	-0.004	0.004	27.956	0.003	0.003	0.000	0.000	0.000	0.000
15	B	8	ILE	0	-0.041	-0.030	25.385	0.001	0.001	0.000	0.000	0.000	0.000
16	B	9	ALA	0	0.030	0.015	28.502	0.000	0.000	0.000	0.000	0.000	0.000
17	B	10	VAL	0	-0.030	-0.031	25.451	0.011	0.011	0.000	0.000	0.000	0.000
18	B	11	LYS	1	0.839	0.904	28.326	-0.168	-0.168	0.000	0.000	0.000	0.000
19	B	12	VAL	0	0.035	0.022	28.043	0.017	0.017	0.000	0.000	0.000	0.000
20	B	13	MET	0	-0.019	0.006	25.799	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	14	LYS	1	0.869	0.945	22.462	-0.241	-0.241	0.000	0.000	0.000	0.000
22	B	15	PRO	0	0.021	0.006	28.507	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	16	PHE	0	-0.033	-0.004	24.237	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	17	GLY	0	0.009	0.006	28.507	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	18	ASP	-1	-0.893	-0.951	30.844	0.065	0.065	0.000	0.000	0.000	0.000
26	B	19	TRP	0	-0.077	-0.033	26.875	0.000	0.000	0.000	0.000	0.000	0.000
27	B	20	LYS	1	0.933	0.976	32.535	-0.077	-0.077	0.000	0.000	0.000	0.000
28	B	21	SER	0	0.009	-0.017	30.997	0.002	0.002	0.000	0.000	0.000	0.000
29	B	22	GLY	0	-0.061	-0.039	31.941	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	23	ASP	-1	-0.883	-0.942	33.632	0.093	0.093	0.000	0.000	0.000	0.000
31	B	24	ILE	0	-0.005	-0.014	32.414	0.007	0.007	0.000	0.000	0.000	0.000
32	B	25	VAL	0	0.015	0.018	30.811	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	26	LEU	0	-0.023	0.001	30.954	0.005	0.005	0.000	0.000	0.000	0.000
34	B	27	VAL	0	0.002	0.003	25.790	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	28	GLU	-1	-0.785	-0.852	26.003	0.022	0.022	0.000	0.000	0.000	0.000
36	B	29	ASP	-1	-0.743	-0.890	23.743	0.030	0.030	0.000	0.000	0.000	0.000
37	B	30	TRP	0	0.029	-0.026	20.390	0.022	0.022	0.000	0.000	0.000	0.000
38	B	31	LYS	1	0.839	0.912	20.273	-0.028	-0.028	0.000	0.000	0.000	0.000
39	B	32	ALA	0	-0.020	-0.010	22.455	0.017	0.017	0.000	0.000	0.000	0.000
40	B	33	ARG	1	0.891	0.943	14.799	-0.111	-0.111	0.000	0.000	0.000	0.000
41	B	34	GLU	-1	-0.913	-0.951	15.853	0.135	0.135	0.000	0.000	0.000	0.000
42	B	35	LEU	0	-0.008	-0.004	18.165	0.028	0.028	0.000	0.000	0.000	0.000
43	B	36	TRP	0	-0.078	-0.027	18.950	0.022	0.022	0.000	0.000	0.000	0.000
44	B	37	GLU	-1	-0.829	-0.894	13.310	0.343	0.343	0.000	0.000	0.000	0.000
45	B	38	ALA	0	-0.011	0.011	16.222	0.048	0.048	0.000	0.000	0.000	0.000
46	B	39	GLY	0	0.011	-0.007	18.167	-0.018	-0.018	0.000	0.000	0.000	0.000
47	B	40	VAL	0	-0.043	-0.023	21.231	-0.012	-0.012	0.000	0.000	0.000	0.000
48	B	41	VAL	0	0.006	-0.001	23.210	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	42	GLU	-1	-0.815	-0.893	23.630	0.199	0.199	0.000	0.000	0.000	0.000
50	B	43	ILE	0	-0.012	-0.007	22.812	-0.017	-0.017	0.000	0.000	0.000	0.000
51	B	44	VAL	0	0.040	0.039	25.966	0.004	0.004	0.000	0.000	0.000	0.000
52	B	45	ASP	-1	-0.732	-0.840	28.607	0.144	0.144	0.000	0.000	0.000	0.000
53	B	46	GLU	-1	-0.803	-0.877	29.561	0.067	0.067	0.000	0.000	0.000	0.000
54	B	47	THR	0	-0.020	-0.045	27.670	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	48	ASP	-1	-0.862	-0.909	30.470	0.098	0.098	0.000	0.000	0.000	0.000
56	B	49	LYS	1	0.838	0.903	34.029	-0.069	-0.069	0.000	0.000	0.000	0.000
57	B	50	ILE	0	0.013	0.005	29.964	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	51	ILE	0	-0.033	-0.027	30.426	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	52	GLY	0	0.037	0.018	33.634	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	53	GLU	-1	-0.817	-0.880	35.434	0.035	0.035	0.000	0.000	0.000	0.000
61	B	54	ILE	0	-0.002	-0.011	31.381	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	55	ASP	-1	-0.844	-0.900	36.032	0.043	0.043	0.000	0.000	0.000	0.000
63	B	56	LYS	1	0.857	0.925	38.589	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	57	VAL	0	0.014	0.006	38.193	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	58	ILE	0	-0.074	-0.048	35.604	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	59	ALA	0	-0.057	-0.033	39.935	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	60	GLU	-1	-0.778	-0.879	43.211	0.013	0.013	0.000	0.000	0.000	0.000
68	B	61	GLU	-1	-0.800	-0.889	40.343	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	62	ARG	1	0.844	0.910	39.554	-0.017	-0.017	0.000	0.000	0.000	0.000
70	B	63	GLU	-1	-0.905	-0.926	45.237	0.009	0.009	0.000	0.000	0.000	0.000
71	B	64	SER	0	0.000	0.002	47.939	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	65	GLU	-1	-0.892	-0.963	48.268	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	66	PRO	0	-0.072	-0.022	46.907	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	67	LEU	0	-0.005	0.023	40.547	0.002	0.002	0.000	0.000	0.000	0.000
75	B	68	THR	0	-0.004	-0.007	41.624	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	69	LEU	0	0.011	0.008	40.786	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	70	LEU	0	-0.024	-0.006	34.974	0.004	0.004	0.000	0.000	0.000	0.000
78	B	71	PRO	0	-0.004	-0.001	36.682	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	72	GLU	-1	-0.852	-0.934	34.863	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	73	GLY	0	0.066	0.032	31.871	0.006	0.006	0.000	0.000	0.000	0.000
81	B	74	LEU	0	-0.061	-0.016	30.934	0.005	0.005	0.000	0.000	0.000	0.000
82	B	75	TYR	0	-0.034	-0.070	29.367	0.008	0.008	0.000	0.000	0.000	0.000
83	B	76	GLU	-1	-0.788	-0.913	25.060	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	77	ARG	1	0.808	0.881	26.180	-0.030	-0.030	0.000	0.000	0.000	0.000
85	B	78	ALA	0	-0.031	-0.009	27.602	0.013	0.013	0.000	0.000	0.000	0.000
86	B	79	GLU	-1	-0.858	-0.945	23.071	0.044	0.044	0.000	0.000	0.000	0.000
87	B	80	PHE	0	0.036	0.015	21.597	0.021	0.021	0.000	0.000	0.000	0.000
88	B	81	TYR	0	0.012	-0.009	22.750	0.021	0.021	0.000	0.000	0.000	0.000
89	B	82	ALA	0	-0.037	-0.012	23.073	0.018	0.018	0.000	0.000	0.000	0.000
90	B	83	TYR	0	-0.042	-0.057	15.425	0.015	0.015	0.000	0.000	0.000	0.000
91	B	84	TYR	0	-0.059	-0.040	19.108	0.042	0.042	0.000	0.000	0.000	0.000
92	B	85	LEU	0	-0.028	-0.035	21.066	0.027	0.027	0.000	0.000	0.000	0.000
93	B	86	GLU	-1	-0.860	-0.920	16.778	0.260	0.260	0.000	0.000	0.000	0.000
94	B	87	ASN	0	0.002	-0.005	13.695	0.076	0.076	0.000	0.000	0.000	0.000
95	B	88	TYR	0	0.042	0.032	17.350	0.022	0.022	0.000	0.000	0.000	0.000
96	B	89	VAL	0	-0.086	-0.048	18.928	0.005	0.005	0.000	0.000	0.000	0.000
97	B	90	ARG	1	0.839	0.924	13.255	-0.524	-0.524	0.000	0.000	0.000	0.000
98	B	91	LEU	0	0.009	0.022	16.400	0.033	0.033	0.000	0.000	0.000	0.000
99	B	92	ASN	0	0.019	0.003	15.399	0.084	0.084	0.000	0.000	0.000	0.000
100	B	93	PRO	0	-0.017	0.008	18.396	-0.038	-0.038	0.000	0.000	0.000	0.000
101	B	101	ASN	0	0.021	-0.002	26.014	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	102	VAL	0	0.064	0.015	27.224	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.900	0.972	25.150	-0.194	-0.194	0.000	0.000	0.000	0.000
104	B	104	LEU	0	-0.006	0.000	21.962	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	105	THR	0	0.041	0.023	25.334	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.864	0.911	28.518	-0.132	-0.132	0.000	0.000	0.000	0.000
107	B	107	LEU	0	-0.032	0.005	21.205	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.035	0.004	25.863	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.018	0.013	27.392	-0.022	-0.022	0.000	0.000	0.000	0.000
110	B	110	LEU	0	0.034	0.034	26.478	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.867	0.910	19.599	-0.164	-0.164	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.804	0.882	27.448	-0.045	-0.045	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.819	0.888	30.624	-0.063	-0.063	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.030	0.016	26.854	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	115	ARG	1	0.924	0.963	24.849	-0.030	-0.030	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.797	-0.891	30.683	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.009	0.007	33.893	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.899	0.955	27.239	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.013	0.005	32.095	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	120	ILE	0	-0.024	0.007	35.479	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	121	ARG	1	0.796	0.859	36.497	0.010	0.010	0.000	0.000	0.000	0.000
122	B	122	PHE	0	0.027	0.015	33.747	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	123	ASN	0	-0.047	-0.047	37.389	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.801	0.894	40.091	0.005	0.005	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.015	0.002	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.031	-0.016	38.182	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.973	0.974	41.771	0.025	0.025	0.000	0.000	0.000	0.000
128	B	128	ALA	0	0.006	0.012	44.391	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	VAL	0	0.003	0.002	42.022	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.088	-0.025	44.493	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	LEU	0	0.051	0.029	48.214	0.003	0.003	0.000	0.000	0.000	0.000
132	B	132	ARG	1	0.861	0.915	47.330	0.024	0.024	0.000	0.000	0.000	0.000
133	B	133	PRO	0	0.077	0.031	47.805	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ASN	0	-0.034	0.009	44.926	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	135	SER	0	0.028	0.016	46.738	0.004	0.004	0.000	0.000	0.000	0.000
136	B	136	LEU	0	0.051	0.024	45.847	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.834	-0.924	46.070	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.016	0.018	43.471	0.002	0.002	0.000	0.000	0.000	0.000
139	B	139	LEU	0	0.043	0.023	41.553	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	SER	0	-0.063	-0.021	41.375	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.849	0.918	42.325	0.017	0.017	0.000	0.000	0.000	0.000
142	B	142	LEU	0	-0.054	-0.011	38.214	0.002	0.002	0.000	0.000	0.000	0.000
143	B	143	ALA	0	0.046	0.026	33.510	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	PRO	0	0.013	-0.022	32.843	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.851	-0.939	29.153	-0.048	-0.048	0.000	0.000	0.000	0.000
146	B	146	GLU	-1	-0.737	-0.824	32.442	-0.027	-0.027	0.000	0.000	0.000	0.000
147	B	147	ARG	1	0.921	0.966	35.315	0.033	0.033	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.926	0.963	32.751	0.098	0.098	0.000	0.000	0.000	0.000
149	B	149	ILE	0	0.015	0.008	32.113	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	150	TYR	0	-0.013	-0.013	36.072	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	151	LEU	0	0.010	0.005	38.875	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	GLN	0	-0.001	0.005	33.549	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	153	MET	0	-0.026	-0.013	36.216	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	154	SER	0	0.034	-0.001	40.208	0.002	0.002	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.804	0.897	40.199	0.087	0.087	0.000	0.000	0.000	0.000
156	B	156	ILE	0	-0.019	-0.011	37.561	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.926	0.944	42.227	0.047	0.047	0.000	0.000	0.000	0.000
158	B	158	ASN	0	-0.006	-0.011	45.098	0.002	0.002	0.000	0.000	0.000	0.000
159	B	159	GLU	-1	-0.839	-0.872	43.381	-0.079	-0.079	0.000	0.000	0.000	0.000
160	B	160	TRP	0	-0.067	-0.011	45.363	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.043	-0.023	47.373	0.001	0.001	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.033	0.018	49.730	0.001	0.001	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.940	-0.975	51.548	-0.040	-0.040	0.000	0.000	0.000	0.000
164	B	164	ALA	0	-0.041	-0.013	50.906	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:-6:ASN)