FMO DATABASE

FMODB ID: GYJL1

Calculation Name: 4XPM-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPM

Chain ID: B

ChEMBL ID:

UniProt ID: Q02205

Base Structure: X-ray

Registration Date: 2025-07-08

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	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	127
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-360688.128627
FMO2-HF: Nuclear repulsion	335955.597936
FMO2-HF: Total energy	-24732.53069
FMO2-MP2: Total energy	-24806.081351

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:8:ASP)

Summations of interaction energy for fragment #1(B:8:ASP)

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.
-0.404	-0.696	0.144	1.785	-1.637	0.007

Interaction energy analysis for fragmet #1(B:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.171 / q_NPA : 0.031

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

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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].
4	B	9	ILE	0	-0.070	0.120	3.600	-0.178	0.173	0.009	-0.144	-0.215	0.000
5	B	10	LYS	0	0.037	-0.126	3.803	-1.167	-0.143	-0.009	-0.461	-0.554	0.000
6	B	10	LYS	1	0.751	1.013	2.858	1.578	-0.429	0.143	2.492	-0.627	0.007
7	B	11	GLY	0	0.007	-0.109	6.245	0.213	0.213	0.000	0.000	0.000	0.000
8	B	12	THR	0	-0.006	0.008	9.070	-0.011	-0.011	0.000	0.000	0.000	0.000
9	B	12	THR	0	-0.008	0.050	9.862	-0.037	-0.037	0.000	0.000	0.000	0.000
10	B	13	ILE	0	0.113	-0.063	11.673	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	13	ILE	0	-0.098	0.105	14.445	0.000	0.000	0.000	0.000	0.000	0.000
12	B	14	ALA	0	0.171	-0.044	15.365	0.021	0.021	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.110	0.089	16.881	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	15	PHE	0	0.033	-0.103	17.784	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	15	PHE	0	-0.056	0.101	18.118	0.005	0.005	0.000	0.000	0.000	0.000
16	B	16	ASP	0	0.126	-0.057	21.271	0.004	0.004	0.000	0.000	0.000	0.000
17	B	16	ASP	-1	-0.864	-0.833	25.169	-0.046	-0.046	0.000	0.000	0.000	0.000
18	B	17	THR	0	0.033	-0.080	24.552	0.005	0.005	0.000	0.000	0.000	0.000
19	B	17	THR	0	-0.049	0.060	26.796	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	18	HIS	0	0.044	-0.084	27.141	0.008	0.008	0.000	0.000	0.000	0.000
21	B	18	HIS	0	-0.176	0.033	28.925	0.003	0.003	0.000	0.000	0.000	0.000
22	B	19	GLY	0	0.002	-0.089	24.753	0.004	0.004	0.000	0.000	0.000	0.000
23	B	20	ASN	0	0.096	0.016	24.772	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	20	ASN	0	-0.141	0.053	26.603	0.000	0.000	0.000	0.000	0.000	0.000
25	B	21	VAL	0	0.117	-0.079	21.810	0.002	0.002	0.000	0.000	0.000	0.000
26	B	21	VAL	0	-0.107	0.105	19.835	0.001	0.001	0.000	0.000	0.000	0.000
27	B	22	ILE	0	0.063	-0.115	21.058	0.005	0.005	0.000	0.000	0.000	0.000
28	B	22	ILE	0	-0.128	0.081	20.828	0.000	0.000	0.000	0.000	0.000	0.000
29	B	23	GLU	0	0.003	-0.142	18.202	0.002	0.002	0.000	0.000	0.000	0.000
30	B	23	GLU	-1	-0.868	-0.804	14.965	-0.320	-0.320	0.000	0.000	0.000	0.000
31	B	24	SER	0	0.000	-0.065	15.572	0.016	0.016	0.000	0.000	0.000	0.000
32	B	24	SER	0	0.026	0.089	16.198	0.012	0.012	0.000	0.000	0.000	0.000
33	B	25	THR	0	-0.048	-0.097	12.813	0.029	0.029	0.000	0.000	0.000	0.000
34	B	25	THR	0	-0.010	0.077	11.793	-0.071	-0.071	0.000	0.000	0.000	0.000
35	B	26	GLY	0	0.074	-0.062	10.407	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	27	VAL	0	0.034	-0.036	10.477	0.060	0.060	0.000	0.000	0.000	0.000
37	B	27	VAL	0	-0.055	0.103	9.872	0.015	0.015	0.000	0.000	0.000	0.000
38	B	28	GLY	0	0.008	-0.089	12.116	0.076	0.076	0.000	0.000	0.000	0.000
39	B	29	SER	0	0.086	0.013	13.784	0.054	0.054	0.000	0.000	0.000	0.000
40	B	29	SER	0	-0.031	0.070	16.335	-0.023	-0.023	0.000	0.000	0.000	0.000
41	B	30	GLN	0	-0.016	-0.111	15.651	0.016	0.016	0.000	0.000	0.000	0.000
42	B	30	GLN	0	-0.143	0.061	15.636	-0.021	-0.021	0.000	0.000	0.000	0.000
43	B	31	ARG	0	0.055	-0.078	16.244	0.025	0.025	0.000	0.000	0.000	0.000
44	B	31	ARG	1	0.726	0.961	13.799	-0.161	-0.161	0.000	0.000	0.000	0.000
45	B	32	ILE	0	0.144	-0.065	17.471	0.017	0.017	0.000	0.000	0.000	0.000
46	B	32	ILE	0	-0.099	0.100	18.393	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	33	GLU	0	0.071	-0.128	19.760	0.002	0.002	0.000	0.000	0.000	0.000
48	B	33	GLU	-1	-0.952	-0.839	21.740	-0.023	-0.023	0.000	0.000	0.000	0.000
49	B	34	ASP	0	0.034	-0.133	18.205	0.010	0.010	0.000	0.000	0.000	0.000
50	B	34	ASP	-1	-0.870	-0.791	16.229	0.071	0.071	0.000	0.000	0.000	0.000
51	B	35	ILE	0	0.008	-0.113	19.755	0.018	0.018	0.000	0.000	0.000	0.000
52	B	35	ILE	0	-0.044	0.131	19.894	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	36	GLY	0	0.020	-0.085	21.246	0.005	0.005	0.000	0.000	0.000	0.000
54	B	37	ASP	0	0.157	0.005	22.029	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	37	ASP	-1	-0.955	-0.799	21.304	0.076	0.076	0.000	0.000	0.000	0.000
56	B	38	LEU	0	0.014	-0.134	18.976	0.013	0.013	0.000	0.000	0.000	0.000
57	B	38	LEU	0	-0.072	0.096	16.241	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	39	SER	0	0.015	-0.106	20.007	0.006	0.006	0.000	0.000	0.000	0.000
59	B	39	SER	0	-0.044	0.074	23.325	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	40	LYS	0	0.006	-0.123	23.017	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	40	LYS	1	0.764	0.996	24.465	-0.048	-0.048	0.000	0.000	0.000	0.000
62	B	41	VAL	0	0.018	-0.103	20.724	0.004	0.004	0.000	0.000	0.000	0.000
63	B	41	VAL	0	-0.065	0.106	19.092	0.005	0.005	0.000	0.000	0.000	0.000
64	B	42	THR	0	0.029	-0.087	22.269	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	42	THR	0	-0.068	0.064	24.925	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	43	LEU	0	-0.013	-0.105	21.020	0.016	0.016	0.000	0.000	0.000	0.000
67	B	43	LEU	0	-0.097	0.112	19.032	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	44	ASP	0	0.121	-0.081	20.831	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	44	ASP	-1	-0.882	-0.818	19.678	0.100	0.100	0.000	0.000	0.000	0.000
70	B	45	ALA	0	0.084	-0.100	22.532	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	45	ALA	0	-0.106	0.078	25.282	0.000	0.000	0.000	0.000	0.000	0.000
72	B	46	GLU	0	-0.051	-0.160	21.853	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	46	GLU	-1	-1.018	-0.848	21.048	0.068	0.068	0.000	0.000	0.000	0.000
74	B	47	GLY	0	0.000	-0.115	21.125	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	48	PHE	0	0.071	-0.015	17.215	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	48	PHE	0	-0.075	0.097	14.996	0.000	0.000	0.000	0.000	0.000	0.000
77	B	49	ALA	0	0.106	-0.082	16.209	0.003	0.003	0.000	0.000	0.000	0.000
78	B	49	ALA	0	-0.035	0.099	17.767	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	50	GLN	0	0.038	-0.126	13.678	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	50	GLN	0	-0.108	0.085	10.659	0.028	0.028	0.000	0.000	0.000	0.000
81	B	51	VAL	0	-0.003	-0.083	14.181	0.008	0.008	0.000	0.000	0.000	0.000
82	B	51	VAL	0	-0.033	0.107	15.894	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	52	GLN	0	0.106	-0.130	13.479	0.010	0.010	0.000	0.000	0.000	0.000
84	B	52	GLN	0	-0.085	0.096	12.709	0.021	0.021	0.000	0.000	0.000	0.000
85	B	53	GLY	0	0.010	-0.072	14.704	-0.024	-0.024	0.000	0.000	0.000	0.000
86	B	54	ASP	0	0.074	0.048	14.873	-0.015	-0.015	0.000	0.000	0.000	0.000
87	B	54	ASP	-1	-0.870	-0.823	13.920	0.336	0.336	0.000	0.000	0.000	0.000
88	B	55	SER	0	0.076	-0.069	12.601	0.020	0.020	0.000	0.000	0.000	0.000
89	B	55	SER	0	-0.066	0.050	11.948	-0.020	-0.020	0.000	0.000	0.000	0.000
90	B	56	LEU	0	-0.001	-0.093	9.315	0.306	0.306	0.000	0.000	0.000	0.000
91	B	56	LEU	0	-0.086	0.079	8.215	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	57	LEU	0	0.129	-0.078	8.537	-0.184	-0.184	0.000	0.000	0.000	0.000
93	B	57	LEU	0	-0.125	0.091	7.945	0.051	0.051	0.000	0.000	0.000	0.000
94	B	58	VAL	0	0.026	-0.125	8.911	-0.019	-0.019	0.000	0.000	0.000	0.000
95	B	58	VAL	0	-0.062	0.118	12.224	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	59	HIS	0	0.085	-0.097	10.397	0.043	0.043	0.000	0.000	0.000	0.000
97	B	59	HIS	0	-0.125	0.065	6.684	-0.091	-0.091	0.000	0.000	0.000	0.000
98	B	60	LEU	0	0.131	-0.098	11.484	-0.073	-0.073	0.000	0.000	0.000	0.000
99	B	60	LEU	0	-0.100	0.101	15.100	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	61	TYR	0	0.127	-0.081	14.951	0.028	0.028	0.000	0.000	0.000	0.000
101	B	61	TYR	0	-0.132	0.077	15.467	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	62	LYS	0	0.099	-0.085	16.862	-0.026	-0.026	0.000	0.000	0.000	0.000
103	B	62	LYS	1	0.796	1.037	20.638	0.009	0.009	0.000	0.000	0.000	0.000
104	B	63	ARG	0	0.086	-0.109	20.404	0.013	0.013	0.000	0.000	0.000	0.000
105	B	63	ARG	1	0.835	1.063	21.253	0.026	0.026	0.000	0.000	0.000	0.000
106	B	64	ASN	0	-0.009	-0.046	22.627	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	64	ASN	0	-0.091	0.046	24.228	0.000	0.000	0.000	0.000	0.000	0.000
108	B	65	ASP	0	0.143	-0.083	25.490	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	65	ASP	-1	-0.932	-0.814	27.243	-0.016	-0.016	0.000	0.000	0.000	0.000
110	B	66	ILE	0	0.068	-0.128	22.100	0.004	0.004	0.000	0.000	0.000	0.000
111	B	66	ILE	0	-0.099	0.084	19.950	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	67	THR	0	0.024	-0.121	19.592	0.000	0.000	0.000	0.000	0.000	0.000
113	B	67	THR	0	-0.021	0.093	18.101	0.008	0.008	0.000	0.000	0.000	0.000
114	B	68	LEU	0	0.134	-0.076	15.435	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	68	LEU	0	-0.150	0.085	12.818	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	69	ALA	0	0.139	-0.087	13.684	0.033	0.033	0.000	0.000	0.000	0.000
117	B	69	ALA	0	-0.083	0.102	14.074	0.007	0.007	0.000	0.000	0.000	0.000
118	B	70	VAL	0	0.014	-0.101	9.234	-0.042	-0.042	0.000	0.000	0.000	0.000
119	B	70	VAL	0	-0.100	0.085	7.665	-0.018	-0.018	0.000	0.000	0.000	0.000
120	B	71	TYR	0	0.158	-0.089	8.512	0.142	0.142	0.000	0.000	0.000	0.000
121	B	71	TYR	0	-0.158	0.026	8.967	0.006	0.006	0.000	0.000	0.000	0.000
122	B	72	THR	0	-0.042	-0.085	4.429	-0.735	-0.747	-0.002	-0.017	0.031	0.000
123	B	72	THR	0	0.011	0.080	3.445	-0.378	-0.152	0.005	-0.070	-0.162	0.000
124	B	73	SER	0	0.114	-0.035	4.282	-0.748	-0.622	-0.002	-0.015	-0.110	0.000
125	B	73	SER	0	-0.027	0.062	5.264	0.440	0.440	0.000	0.000	0.000	0.000
126	B	74	ALA	0	-0.108	-0.124	6.137	0.267	0.267	0.000	0.000	0.000	0.000
127	B	74	ALA	0	0.112	0.063	10.122	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ASP)