FMO DATABASE

FMODB ID: J3ZN9

Calculation Name: 5B7W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q4UQD0

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1503085.312647
FMO2-HF: Nuclear repulsion	1439797.411009
FMO2-HF: Total energy	-63287.901638
FMO2-MP2: Total energy	-63474.577333

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:MET)

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

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.
-11.041	-6.836	5.376	-1.714	-7.868	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.018

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	SER	0	-0.004	0.003	3.824	-0.700	0.979	-0.001	-0.809	-0.869	0.003
4	A	4	PHE	0	-0.026	-0.017	5.876	0.499	0.499	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.757	-0.848	9.593	-1.554	-1.554	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.024	-0.023	12.039	0.158	0.158	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.010	-0.014	14.373	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.008	-0.028	17.897	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.843	-0.915	20.347	-0.526	-0.526	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.027	-0.005	23.805	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.812	-0.894	27.366	-0.266	-0.266	0.000	0.000	0.000	0.000
12	A	12	LYS	1	1.005	1.001	28.884	0.243	0.243	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.051	-0.013	31.595	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.732	-0.838	32.029	-0.166	-0.166	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.025	-0.002	31.849	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.039	-0.028	34.319	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.031	-0.037	36.187	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.002	0.000	36.615	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.011	0.006	38.310	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.884	-0.941	40.684	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.058	-0.043	40.090	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.007	0.010	41.975	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.005	-0.015	43.980	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.943	0.969	46.433	0.104	0.104	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.823	-0.863	45.041	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.006	-0.002	47.943	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.876	-0.931	50.398	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.128	-0.071	51.157	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.825	0.913	49.566	0.080	0.080	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.042	0.006	53.642	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.791	-0.879	53.650	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.009	-0.010	50.495	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.847	0.936	55.398	0.061	0.061	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.023	0.008	58.423	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.076	-0.030	54.566	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.914	-0.954	54.942	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.045	-0.038	50.545	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.789	0.892	47.159	0.112	0.112	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.019	0.007	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.837	-0.912	42.987	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.021	0.003	35.666	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.742	-0.838	38.563	-0.161	-0.161	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.871	-0.951	35.591	-0.196	-0.196	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.050	-0.018	33.915	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.878	0.920	28.320	0.283	0.283	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.007	0.019	33.280	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.016	-0.005	36.118	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.031	-0.024	38.915	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.003	-0.019	41.893	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.029	-0.027	44.505	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.033	0.019	48.288	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.021	51.494	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.012	-0.015	53.005	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.743	-0.886	48.487	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.019	0.001	49.014	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.068	0.042	49.815	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.049	0.022	45.314	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.824	0.925	45.277	0.076	0.076	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.006	-0.025	45.308	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.042	-0.006	45.205	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.038	0.023	40.383	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.887	-0.933	40.891	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.025	0.005	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.009	0.010	38.123	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.846	0.903	37.107	0.104	0.104	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.014	0.007	37.206	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.795	0.858	38.752	0.108	0.108	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.028	0.011	33.821	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	0.008	32.872	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.047	-0.011	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.737	0.828	34.387	0.164	0.164	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.013	0.002	31.080	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.038	-0.018	29.578	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.790	-0.897	26.752	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.064	0.026	29.458	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.836	0.921	24.237	0.219	0.219	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.078	-0.039	28.155	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.043	-0.011	29.319	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.889	-0.926	31.737	-0.191	-0.191	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.043	-0.036	33.691	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.047	0.037	37.433	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.912	-0.958	39.351	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.055	-0.029	42.935	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.921	-0.945	45.551	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.040	-0.034	48.058	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.017	-0.017	51.815	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.022	0.004	54.821	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.017	0.003	55.010	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.025	0.003	54.069	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.032	-0.017	49.864	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.931	0.946	47.006	0.096	0.096	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.022	-0.003	41.471	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.869	0.945	38.298	0.154	0.154	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.006	-0.003	35.929	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.001	-0.010	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.044	-0.022	30.393	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.866	0.934	27.152	0.218	0.218	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.027	-0.018	25.540	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.040	0.033	21.626	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.096	-0.053	16.966	0.039	0.039	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.800	-0.883	19.873	-0.332	-0.332	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.000	-0.025	19.406	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.860	0.941	20.465	0.235	0.235	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.002	-0.018	21.185	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.050	0.021	16.176	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.911	0.950	16.122	0.358	0.358	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.036	0.032	17.340	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.011	0.018	15.218	0.028	0.028	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.005	0.001	11.756	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.021	-0.007	13.394	0.047	0.047	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.885	0.911	15.958	0.181	0.181	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.010	0.018	10.126	0.062	0.062	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.973	0.986	12.318	0.232	0.232	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.851	-0.906	13.168	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.009	-0.007	14.059	0.054	0.054	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.804	0.898	12.583	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	0.015	8.967	0.146	0.146	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.792	0.889	7.172	-1.102	-1.102	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.046	-0.039	4.367	0.470	0.593	-0.001	-0.006	-0.116	0.000
120	A	120	GLU	-1	-0.938	-0.950	3.948	-2.628	-2.307	0.003	-0.043	-0.281	0.000
121	A	121	ALA	0	-0.020	-0.021	5.364	-0.469	-0.450	-0.001	0.000	-0.018	0.000
122	A	122	GLN	0	0.000	0.007	8.259	0.210	0.210	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.000	0.000	10.420	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.074	-0.057	11.426	-0.197	-0.197	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.028	0.020	14.686	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.904	-0.946	18.337	-0.545	-0.545	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.867	0.947	15.186	0.737	0.737	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.034	-0.021	11.915	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.822	0.903	7.552	2.113	2.113	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.045	-0.026	7.234	0.041	0.041	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.003	-0.012	2.621	-2.729	-1.291	0.618	-0.666	-1.390	-0.003
132	A	132	GLY	0	0.047	0.008	2.635	-1.766	-0.676	0.667	-0.396	-1.362	0.000
133	A	133	LYS	1	0.893	0.928	2.959	-3.217	-1.736	4.103	-2.142	-3.442	-0.003
134	A	134	LYS	1	0.819	0.892	3.780	-2.124	-4.070	-0.012	2.348	-0.390	0.000
135	A	135	ARG	1	0.937	0.958	6.011	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.772	-0.886	8.253	1.079	1.079	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.752	-0.842	6.657	2.561	2.561	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.024	0.010	5.719	-0.227	-0.227	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.020	0.025	9.424	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.840	-0.911	11.238	0.447	0.447	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.005	0.003	9.856	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.017	-0.004	11.973	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.037	-0.018	14.630	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.004	-0.008	14.869	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.005	-0.005	12.957	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.896	0.953	17.163	0.269	0.269	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.872	0.939	19.851	0.071	0.071	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.006	0.014	19.469	0.024	0.024	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.923	-0.948	21.557	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.034	20.070	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.824	-0.925	24.162	-0.237	-0.237	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.028	0.010	21.733	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.004	0.017	23.841	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.024	0.002	17.669	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.028	0.001	19.470	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.017	-0.014	14.618	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.760	-0.890	14.816	-0.750	-0.750	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.006	0.013	12.518	-0.352	-0.352	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.020	-0.014	10.362	-0.256	-0.256	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.893	0.955	7.900	2.483	2.483	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.901	-0.941	4.922	-3.301	-3.301	0.000	0.000	0.000	0.000

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