FMO DATABASE

FMODB ID: 7MR7K

Calculation Name: 5WXL-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5WXL

Chain ID: B

ChEMBL ID:

UniProt ID: P36160

Base Structure: X-ray

Registration Date: 2025-07-10

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	147
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-412084.954494
FMO2-HF: Nuclear repulsion	381527.674892
FMO2-HF: Total energy	-30557.279602
FMO2-MP2: Total energy	-30645.945072

3D Structure Molmil

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:16:GLY)

Summations of interaction energy for fragment #1(B:16: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.
-5.465	-4.857	5.676	-3.548	-2.738	-0.021

Interaction energy analysis for fragmet #1(B:16:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.030

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	18	GLU	0	0.140	0.007	3.803	-1.502	-0.406	-0.009	-0.484	-0.604	0.001
4	B	18	GLU	-1	-1.040	-0.861	7.436	-0.941	-0.941	0.000	0.000	0.000	0.000
5	B	19	ALA	0	0.079	-0.098	6.532	0.036	0.036	0.000	0.000	0.000	0.000
6	B	19	ALA	0	-0.075	0.101	8.760	0.051	0.051	0.000	0.000	0.000	0.000
7	B	20	VAL	0	0.086	-0.107	8.836	0.124	0.124	0.000	0.000	0.000	0.000
8	B	20	VAL	0	-0.102	0.102	10.250	0.019	0.019	0.000	0.000	0.000	0.000
9	B	21	TYR	0	0.051	-0.113	12.033	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	21	TYR	0	-0.066	0.106	11.810	0.028	0.028	0.000	0.000	0.000	0.000
11	B	22	ASP	0	0.111	-0.075	15.364	0.019	0.019	0.000	0.000	0.000	0.000
12	B	22	ASP	-1	-0.818	-0.753	18.419	-0.265	-0.265	0.000	0.000	0.000	0.000
13	B	23	LEU	0	0.074	-0.133	18.801	0.010	0.010	0.000	0.000	0.000	0.000
14	B	23	LEU	0	-0.044	0.133	17.963	0.003	0.003	0.000	0.000	0.000	0.000
15	B	24	GLY	0	0.034	-0.077	20.751	0.017	0.017	0.000	0.000	0.000	0.000
16	B	25	ASN	0	0.021	0.006	22.277	0.021	0.021	0.000	0.000	0.000	0.000
17	B	25	ASN	0	-0.123	0.055	21.696	0.015	0.015	0.000	0.000	0.000	0.000
18	B	26	LEU	0	-0.011	-0.123	21.223	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	26	LEU	0	-0.081	0.086	22.183	0.004	0.004	0.000	0.000	0.000	0.000
20	B	27	ALA	0	0.151	-0.097	18.322	0.001	0.001	0.000	0.000	0.000	0.000
21	B	27	ALA	0	-0.077	0.111	17.986	0.002	0.002	0.000	0.000	0.000	0.000
22	B	28	ALA	0	0.054	-0.105	14.114	0.010	0.010	0.000	0.000	0.000	0.000
23	B	28	ALA	0	-0.039	0.105	13.064	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	29	PHE	0	0.009	-0.118	12.185	0.048	0.048	0.000	0.000	0.000	0.000
25	B	29	PHE	0	-0.099	0.092	12.285	0.011	0.011	0.000	0.000	0.000	0.000
26	B	30	ASP	0	0.126	-0.098	8.177	-0.126	-0.126	0.000	0.000	0.000	0.000
27	B	30	ASP	-1	-0.882	-0.783	6.511	-1.600	-1.600	0.000	0.000	0.000	0.000
28	B	31	SER	0	0.013	-0.066	6.965	0.268	0.268	0.000	0.000	0.000	0.000
29	B	31	SER	0	-0.057	0.050	6.818	-0.222	-0.222	0.000	0.000	0.000	0.000
30	B	32	ASN	0	0.090	-0.103	3.879	-0.316	-0.229	-0.001	-0.036	-0.051	0.000
31	B	32	ASN	0	-0.098	0.077	2.149	-1.650	-2.241	5.687	-3.018	-2.078	-0.022
32	B	33	VAL	0	0.129	-0.090	4.669	0.345	0.361	-0.001	-0.010	-0.005	0.000
33	B	33	VAL	0	-0.109	0.104	5.058	0.027	0.027	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.027	-0.139	6.797	0.020	0.020	0.000	0.000	0.000	0.000
35	B	34	LEU	0	-0.055	0.127	9.238	0.035	0.035	0.000	0.000	0.000	0.000
36	B	35	ASP	0	0.097	-0.132	10.028	0.024	0.024	0.000	0.000	0.000	0.000
37	B	35	ASP	-1	-0.944	-0.789	11.821	-0.079	-0.079	0.000	0.000	0.000	0.000
38	B	36	LYS	0	0.082	-0.091	12.780	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	36	LYS	1	0.881	1.063	16.571	0.095	0.095	0.000	0.000	0.000	0.000
40	B	37	ASN	0	0.101	-0.100	16.252	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	37	ASN	0	-0.114	0.079	16.899	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	38	ASP	0	0.115	-0.115	15.047	0.022	0.022	0.000	0.000	0.000	0.000
43	B	38	ASP	-1	-0.997	-0.839	13.245	-0.137	-0.137	0.000	0.000	0.000	0.000
44	B	39	LEU	0	0.046	-0.112	16.455	0.007	0.007	0.000	0.000	0.000	0.000
45	B	39	LEU	0	-0.087	0.110	13.578	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	40	ASP	0	0.113	-0.096	17.715	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	40	ASP	-1	-0.930	-0.815	20.613	-0.080	-0.080	0.000	0.000	0.000	0.000
48	B	41	SER	0	0.014	-0.088	20.901	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	41	SER	0	-0.059	0.053	24.565	0.002	0.002	0.000	0.000	0.000	0.000
50	B	42	SER	0	0.020	-0.098	23.986	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	42	SER	0	-0.032	0.092	25.458	0.004	0.004	0.000	0.000	0.000	0.000
52	B	43	ASN	0	0.102	-0.096	21.311	0.013	0.013	0.000	0.000	0.000	0.000
53	B	43	ASN	0	-0.153	0.077	19.150	0.003	0.003	0.000	0.000	0.000	0.000
54	B	44	ALA	0	0.122	-0.084	22.824	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	44	ALA	0	-0.082	0.087	24.966	0.002	0.002	0.000	0.000	0.000	0.000
56	B	45	ARG	0	0.028	-0.075	20.985	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	45	ARG	1	0.840	1.049	20.357	0.069	0.069	0.000	0.000	0.000	0.000
58	B	46	ARG	0	0.155	-0.080	18.825	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	46	ARG	1	0.780	1.045	19.630	0.142	0.142	0.000	0.000	0.000	0.000
60	B	47	GLU	0	0.078	-0.117	18.619	-0.027	-0.027	0.000	0.000	0.000	0.000
61	B	47	GLU	-1	-0.972	-0.843	21.931	-0.157	-0.157	0.000	0.000	0.000	0.000
62	B	48	GLU	0	0.058	-0.122	19.661	-0.022	-0.022	0.000	0.000	0.000	0.000
63	B	48	GLU	-1	-0.975	-0.854	19.793	-0.093	-0.093	0.000	0.000	0.000	0.000
64	B	49	LYS	0	0.055	-0.118	15.750	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	49	LYS	1	0.897	1.111	10.511	0.261	0.261	0.000	0.000	0.000	0.000
66	B	50	ILE	0	0.080	-0.118	14.738	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	50	ILE	0	-0.041	0.138	16.512	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	51	LYS	0	0.129	-0.077	15.839	-0.042	-0.042	0.000	0.000	0.000	0.000
69	B	51	LYS	1	0.864	1.072	19.241	0.151	0.151	0.000	0.000	0.000	0.000
70	B	52	SER	0	-0.004	-0.092	15.380	-0.018	-0.018	0.000	0.000	0.000	0.000
71	B	52	SER	0	-0.020	0.071	14.216	0.014	0.014	0.000	0.000	0.000	0.000
72	B	53	LEU	0	0.032	-0.117	11.655	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	53	LEU	0	-0.058	0.115	9.377	0.008	0.008	0.000	0.000	0.000	0.000
74	B	54	THR	0	0.054	-0.078	12.378	-0.075	-0.075	0.000	0.000	0.000	0.000
75	B	54	THR	0	-0.069	0.068	15.954	0.002	0.002	0.000	0.000	0.000	0.000
76	B	55	ARG	0	0.123	-0.075	14.881	-0.019	-0.019	0.000	0.000	0.000	0.000
77	B	55	ARG	1	0.710	0.978	14.542	0.266	0.266	0.000	0.000	0.000	0.000
78	B	56	ASP	0	0.039	-0.152	11.772	0.037	0.037	0.000	0.000	0.000	0.000
79	B	56	ASP	-1	-0.914	-0.776	11.044	-0.337	-0.337	0.000	0.000	0.000	0.000
80	B	57	ASN	0	0.138	-0.069	11.854	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	57	ASN	0	-0.136	0.057	9.864	-0.083	-0.083	0.000	0.000	0.000	0.000
82	B	58	VAL	0	0.084	-0.088	12.538	-0.010	-0.010	0.000	0.000	0.000	0.000
83	B	58	VAL	0	-0.102	0.093	16.644	0.009	0.009	0.000	0.000	0.000	0.000
84	B	59	GLN	0	0.093	-0.092	15.668	0.026	0.026	0.000	0.000	0.000	0.000
85	B	59	GLN	0	-0.109	0.084	14.896	0.019	0.019	0.000	0.000	0.000	0.000
86	B	60	LEU	0	0.002	-0.150	12.774	0.075	0.075	0.000	0.000	0.000	0.000
87	B	60	LEU	0	-0.016	0.144	9.744	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	61	LEU	0	0.175	-0.070	14.261	0.012	0.012	0.000	0.000	0.000	0.000
89	B	61	LEU	0	-0.118	0.102	15.810	0.000	0.000	0.000	0.000	0.000	0.000
90	B	62	ILE	0	0.072	-0.118	16.454	0.023	0.023	0.000	0.000	0.000	0.000
91	B	62	ILE	0	-0.098	0.100	19.274	0.006	0.006	0.000	0.000	0.000	0.000
92	B	63	ASN	0	0.118	-0.081	17.393	0.032	0.032	0.000	0.000	0.000	0.000
93	B	63	ASN	0	-0.122	0.057	15.651	0.023	0.023	0.000	0.000	0.000	0.000
94	B	64	GLN	0	0.072	-0.093	17.509	0.034	0.034	0.000	0.000	0.000	0.000
95	B	64	GLN	0	-0.088	0.108	14.804	0.023	0.023	0.000	0.000	0.000	0.000
96	B	65	LEU	0	0.080	-0.104	18.477	0.023	0.023	0.000	0.000	0.000	0.000
97	B	65	LEU	0	-0.093	0.099	20.327	0.005	0.005	0.000	0.000	0.000	0.000
98	B	66	LEU	0	0.047	-0.128	21.647	0.019	0.019	0.000	0.000	0.000	0.000
99	B	66	LEU	0	-0.077	0.105	22.275	0.003	0.003	0.000	0.000	0.000	0.000
100	B	67	SER	0	-0.050	-0.104	21.639	0.023	0.023	0.000	0.000	0.000	0.000
101	B	67	SER	0	-0.046	0.076	20.736	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	68	LEU	0	0.023	-0.132	22.916	0.006	0.006	0.000	0.000	0.000	0.000
103	B	68	LEU	0	-0.073	0.122	22.680	0.001	0.001	0.000	0.000	0.000	0.000
104	B	69	PRO	0	0.007	-0.105	24.987	0.011	0.011	0.000	0.000	0.000	0.000
105	B	70	MET	0	0.107	0.007	28.671	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	70	MET	0	-0.077	0.111	28.310	0.000	0.000	0.000	0.000	0.000	0.000
107	B	71	LYS	0	0.010	-0.118	30.905	0.007	0.007	0.000	0.000	0.000	0.000
108	B	71	LYS	1	0.847	1.051	34.331	0.087	0.087	0.000	0.000	0.000	0.000
109	B	72	THR	0	0.016	-0.100	34.225	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	72	THR	0	-0.035	0.055	34.962	0.002	0.002	0.000	0.000	0.000	0.000
111	B	73	THR	0	-0.040	-0.082	36.911	0.006	0.006	0.000	0.000	0.000	0.000
112	B	73	THR	0	0.072	0.052	37.953	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	87	MET	0	0.182	0.029	36.109	0.000	0.000	0.000	0.000	0.000	0.000
114	B	87	MET	0	-0.155	0.066	35.298	0.001	0.001	0.000	0.000	0.000	0.000
115	B	88	THR	0	-0.012	-0.114	32.933	0.005	0.005	0.000	0.000	0.000	0.000
116	B	88	THR	0	0.018	0.093	31.545	0.000	0.000	0.000	0.000	0.000	0.000
117	B	89	LEU	0	-0.016	-0.125	31.568	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	89	LEU	0	-0.070	0.104	32.540	0.001	0.001	0.000	0.000	0.000	0.000
119	B	90	LEU	0	0.050	-0.135	27.371	0.008	0.008	0.000	0.000	0.000	0.000
120	B	90	LEU	0	0.011	0.165	25.688	0.000	0.000	0.000	0.000	0.000	0.000
121	B	91	GLN	0	0.109	-0.076	28.678	0.001	0.001	0.000	0.000	0.000	0.000
122	B	91	GLN	0	-0.131	0.072	29.278	0.008	0.008	0.000	0.000	0.000	0.000
123	B	92	LEU	0	0.025	-0.139	25.730	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	92	LEU	0	-0.040	0.123	24.423	0.001	0.001	0.000	0.000	0.000	0.000
125	B	93	PRO	0	-0.030	-0.100	22.754	0.012	0.012	0.000	0.000	0.000	0.000
126	B	94	ASP	0	0.154	-0.009	25.836	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	94	ASP	-1	-1.010	-0.840	27.067	-0.128	-0.128	0.000	0.000	0.000	0.000
128	B	95	PRO	0	-0.097	-0.143	23.652	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	96	THR	0	0.015	-0.004	21.460	0.021	0.021	0.000	0.000	0.000	0.000
130	B	96	THR	0	-0.067	0.066	20.299	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	97	THR	0	0.072	-0.067	21.153	0.005	0.005	0.000	0.000	0.000	0.000
132	B	97	THR	0	-0.126	0.016	20.029	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	98	ASP	0	0.070	-0.098	21.827	0.014	0.014	0.000	0.000	0.000	0.000
134	B	98	ASP	-1	-1.020	-0.852	23.512	-0.179	-0.179	0.000	0.000	0.000	0.000
135	B	99	LEU	0	0.021	-0.138	24.629	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	99	LEU	0	-0.059	0.118	23.536	0.001	0.001	0.000	0.000	0.000	0.000
137	B	100	PRO	0	-0.045	-0.111	26.698	0.010	0.010	0.000	0.000	0.000	0.000
138	B	101	ARG	0	0.133	0.024	30.159	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	101	ARG	1	0.804	1.012	32.908	0.092	0.092	0.000	0.000	0.000	0.000
140	B	102	GLU	0	0.100	-0.106	33.273	0.000	0.000	0.000	0.000	0.000	0.000
141	B	102	GLU	-1	-0.971	-0.825	34.998	-0.091	-0.091	0.000	0.000	0.000	0.000
142	B	103	LYS	0	-0.011	-0.142	35.678	0.004	0.004	0.000	0.000	0.000	0.000
143	B	103	LYS	1	0.898	1.088	39.337	0.075	0.075	0.000	0.000	0.000	0.000
144	B	104	PRO	0	0.034	-0.071	37.844	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	105	LEU	0	0.073	-0.041	39.130	0.000	0.000	0.000	0.000	0.000	0.000
146	B	105	LEU	0	-0.053	0.147	36.946	0.000	0.000	0.000	0.000	0.000	0.000
147	B	106	PRO	0	-0.020	-0.093	39.887	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:GLY)