FMO DATABASE

FMODB ID: 945M2

Calculation Name: 4NXJ-A-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: 4NXJ

Chain ID: A

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: Q8IK82

Base Structure: X-ray

Registration Date: 2023-09-20

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1080288.265034
FMO2-HF: Nuclear repulsion	1030479.596445
FMO2-HF: Total energy	-49808.668589
FMO2-MP2: Total energy	-49954.893798

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(A:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-15.21	-15.16	12.522	-6.83	-5.742	-0.061

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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	A	3	ASP	-1	-0.852	-0.930	3.781	-4.167	-2.332	-0.001	-0.862	-0.972	0.003
4	A	4	GLU	-1	-0.851	-0.913	1.848	-17.596	-19.701	12.524	-5.871	-4.548	-0.064
5	A	5	ILE	0	-0.032	-0.023	3.813	2.701	3.021	-0.001	-0.097	-0.222	0.000
6	A	6	GLU	-1	-0.733	-0.847	5.538	-0.567	-0.567	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.769	-0.843	7.725	-0.893	-0.893	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.003	-0.009	6.380	0.641	0.641	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.808	0.881	9.293	1.940	1.940	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.046	-0.024	11.690	0.298	0.298	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.862	0.913	11.340	1.296	1.296	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.001	-0.017	13.663	0.158	0.158	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.883	-0.904	15.497	-0.397	-0.397	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.001	0.003	17.639	0.093	0.093	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.018	-0.005	16.966	0.066	0.066	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.023	-0.027	18.771	0.071	0.071	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.052	-0.040	21.258	0.087	0.087	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.023	0.002	23.203	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.027	0.013	23.315	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.022	0.000	24.497	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.879	0.948	26.883	0.293	0.293	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.012	0.000	27.212	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.018	0.009	27.287	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.023	-0.004	31.115	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.026	-0.011	33.166	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.730	-0.836	34.126	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.851	0.913	35.930	0.127	0.127	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.914	0.946	38.627	0.089	0.089	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.894	0.965	35.295	0.108	0.108	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.024	-0.015	36.705	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.026	-0.001	32.971	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.003	30.228	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.023	0.016	31.068	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.010	0.017	31.249	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.016	0.018	33.790	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.025	0.020	37.381	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.059	0.018	38.657	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.050	-0.034	41.170	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.049	-0.019	42.990	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.024	-0.001	41.602	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.022	0.002	42.952	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.843	-0.902	43.949	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.080	0.035	36.024	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.025	0.007	35.939	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.013	0.000	39.251	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.009	0.023	41.035	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.055	-0.018	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.802	0.890	35.044	0.038	0.038	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.830	-0.888	27.547	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.019	0.023	31.851	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.016	-0.015	26.125	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.736	-0.835	28.806	-0.114	-0.114	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.046	-0.020	27.433	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.041	-0.028	26.354	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.049	-0.056	25.071	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.026	-0.005	23.171	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.887	0.938	21.659	0.220	0.220	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.033	0.019	20.987	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.818	0.907	19.289	0.159	0.159	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.009	-0.001	17.187	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.035	0.010	16.009	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.055	-0.035	15.424	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.013	0.012	11.489	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.937	0.969	12.957	0.088	0.088	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.061	-0.049	15.648	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.892	0.932	9.891	0.356	0.356	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.011	-0.021	13.778	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.011	-0.002	16.612	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.006	-0.026	19.590	0.043	0.043	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.818	-0.877	16.816	-0.279	-0.279	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.002	-0.005	19.984	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.758	-0.857	21.652	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.880	0.921	24.127	0.132	0.132	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.755	-0.847	23.518	-0.161	-0.161	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.002	-0.007	25.642	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.015	-0.002	28.118	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.026	0.023	28.411	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.023	-0.005	28.579	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.031	-0.016	32.049	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.008	-0.018	33.378	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.023	-0.012	32.730	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.084	-0.030	36.265	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.032	-0.057	37.672	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.045	-0.023	38.418	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.076	-0.067	40.350	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.037	-0.013	41.536	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.742	-0.848	44.160	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.027	0.003	46.329	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.082	-0.049	47.364	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.057	-0.032	45.797	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.025	-0.006	44.705	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.024	-0.012	41.006	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.087	0.057	41.166	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.923	0.960	41.969	0.086	0.086	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.037	-0.047	39.516	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.017	0.016	37.443	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.828	-0.913	37.509	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.910	-0.936	39.108	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.068	-0.039	32.572	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.770	-0.843	34.126	-0.132	-0.132	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.037	-0.027	34.873	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.109	-0.064	31.849	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.024	-0.057	26.519	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.899	0.944	30.863	0.114	0.114	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.924	0.982	32.983	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.058	-0.025	28.937	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.015	-0.016	27.108	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.049	0.041	26.282	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.906	0.942	26.266	0.194	0.194	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.042	-0.029	22.427	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.024	0.020	22.110	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.009	0.006	21.131	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.918	0.954	20.623	0.419	0.419	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.017	0.009	15.036	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.024	-0.021	16.353	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.027	-0.018	16.583	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.056	-0.005	12.232	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.068	-0.028	9.920	0.129	0.129	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)