FMO DATABASE

FMODB ID: 2LQRR

Calculation Name: 4OYC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OYC

Chain ID: A

ChEMBL ID:

UniProt ID: P41786

Base Structure: X-ray

Registration Date: 2025-07-09

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-536911.274141
FMO2-HF: Nuclear repulsion	504100.188918
FMO2-HF: Total energy	-32811.085223
FMO2-MP2: Total energy	-32906.940136

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(A:94:HIS)

Summations of interaction energy for fragment #1(A:94:HIS)

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.
-8.302	-4.388	0.241	-2.044	-2.109	0.011

Interaction energy analysis for fragmet #1(A:94:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.185 / q_NPA : 0.083

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].
4	A	95	MET	0	-0.044	0.142	3.925	0.260	0.580	0.000	-0.060	-0.260	0.000
5	A	96	SER	0	0.064	-0.056	3.639	-1.100	0.547	-0.012	-0.867	-0.768	0.002
6	A	96	SER	0	-0.005	0.085	5.364	-0.377	-0.377	0.000	0.000	0.000	0.000
7	A	97	SER	0	0.056	-0.068	4.026	-0.571	-0.232	0.008	-0.086	-0.261	0.000
8	A	97	SER	0	-0.045	0.048	3.065	-2.525	-0.956	0.247	-1.008	-0.807	0.009
9	A	98	PRO	0	0.026	-0.096	5.070	-1.443	-1.400	-0.001	-0.014	-0.028	0.000
10	A	99	ARG	0	0.101	0.035	6.563	-0.554	-0.554	0.000	0.000	0.000	0.000
11	A	99	ARG	1	0.871	1.065	5.537	-0.671	-0.671	0.000	0.000	0.000	0.000
12	A	100	ALA	0	0.095	-0.106	5.551	-0.331	-0.331	0.000	0.000	0.000	0.000
13	A	100	ALA	0	-0.052	0.120	4.721	-0.185	-0.189	-0.001	-0.009	0.015	0.000
14	A	101	GLU	0	0.120	-0.088	6.650	-0.410	-0.410	0.000	0.000	0.000	0.000
15	A	101	GLU	-1	-0.919	-0.799	8.961	0.549	0.549	0.000	0.000	0.000	0.000
16	A	102	LYS	0	0.052	-0.116	9.517	-0.198	-0.198	0.000	0.000	0.000	0.000
17	A	102	LYS	1	0.872	1.056	10.503	-0.851	-0.851	0.000	0.000	0.000	0.000
18	A	103	ALA	0	0.120	-0.066	10.166	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	103	ALA	0	-0.104	0.088	9.978	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	104	ARG	0	0.084	-0.102	11.036	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	104	ARG	1	0.726	0.973	7.022	0.165	0.165	0.000	0.000	0.000	0.000
22	A	105	LEU	0	0.064	-0.061	12.832	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	105	LEU	0	-0.083	0.084	13.825	0.013	0.013	0.000	0.000	0.000	0.000
24	A	106	TYR	0	0.044	-0.093	14.778	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	106	TYR	0	-0.103	0.068	14.528	0.027	0.027	0.000	0.000	0.000	0.000
26	A	107	SER	0	0.119	-0.033	15.476	0.001	0.001	0.000	0.000	0.000	0.000
27	A	107	SER	0	-0.039	0.064	15.242	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	108	ALA	0	0.148	-0.077	17.046	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	108	ALA	0	-0.119	0.083	17.718	0.007	0.007	0.000	0.000	0.000	0.000
30	A	109	ILE	0	0.068	-0.109	19.025	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	109	ILE	0	-0.130	0.079	19.372	0.004	0.004	0.000	0.000	0.000	0.000
32	A	110	GLU	0	0.040	-0.145	20.373	0.001	0.001	0.000	0.000	0.000	0.000
33	A	110	GLU	-1	-0.855	-0.794	18.787	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	111	GLN	0	0.106	-0.070	21.372	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	111	GLN	0	-0.070	0.114	20.066	0.008	0.008	0.000	0.000	0.000	0.000
36	A	112	ARG	0	0.085	-0.049	23.148	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	112	ARG	1	0.786	0.999	24.062	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	113	LEU	0	0.039	-0.118	24.952	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	113	LEU	0	-0.089	0.090	24.222	0.003	0.003	0.000	0.000	0.000	0.000
40	A	114	GLU	0	0.102	-0.125	25.843	0.005	0.005	0.000	0.000	0.000	0.000
41	A	114	GLU	-1	-0.903	-0.797	24.298	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	115	GLN	0	0.088	-0.076	27.209	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	115	GLN	0	-0.142	0.085	26.678	0.004	0.004	0.000	0.000	0.000	0.000
44	A	116	SER	0	-0.001	-0.109	29.103	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	116	SER	0	-0.053	0.048	29.283	0.005	0.005	0.000	0.000	0.000	0.000
46	A	117	LEU	0	0.040	-0.064	30.358	0.002	0.002	0.000	0.000	0.000	0.000
47	A	117	LEU	0	-0.046	0.086	29.185	0.000	0.000	0.000	0.000	0.000	0.000
48	A	118	GLN	0	0.075	-0.077	31.708	0.002	0.002	0.000	0.000	0.000	0.000
49	A	118	GLN	0	-0.080	0.093	30.035	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	119	THR	0	0.029	-0.082	33.524	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	119	THR	0	-0.088	0.017	33.638	0.003	0.003	0.000	0.000	0.000	0.000
52	A	120	MET	0	0.061	-0.080	35.790	0.001	0.001	0.000	0.000	0.000	0.000
53	A	120	MET	0	-0.126	0.067	35.561	0.002	0.002	0.000	0.000	0.000	0.000
54	A	121	GLU	0	0.108	-0.124	37.753	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	121	GLU	-1	-1.013	-0.831	42.110	0.005	0.005	0.000	0.000	0.000	0.000
56	A	122	GLY	0	-0.004	-0.103	40.773	0.002	0.002	0.000	0.000	0.000	0.000
57	A	123	VAL	0	0.065	-0.005	36.132	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	123	VAL	0	-0.086	0.096	34.015	0.001	0.001	0.000	0.000	0.000	0.000
59	A	124	LEU	0	0.062	-0.066	36.726	0.002	0.002	0.000	0.000	0.000	0.000
60	A	124	LEU	0	-0.105	0.081	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	125	SER	0	0.070	-0.065	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	125	SER	0	-0.073	0.039	31.742	0.000	0.000	0.000	0.000	0.000	0.000
63	A	126	ALA	0	0.083	-0.107	30.218	0.003	0.003	0.000	0.000	0.000	0.000
64	A	126	ALA	0	-0.064	0.102	30.015	0.003	0.003	0.000	0.000	0.000	0.000
65	A	127	ARG	0	0.085	-0.094	26.174	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	127	ARG	1	0.774	1.019	22.044	0.108	0.108	0.000	0.000	0.000	0.000
67	A	128	VAL	0	0.052	-0.118	24.660	0.003	0.003	0.000	0.000	0.000	0.000
68	A	128	VAL	0	-0.104	0.095	23.476	0.003	0.003	0.000	0.000	0.000	0.000
69	A	129	HIS	0	0.134	-0.043	20.880	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	129	HIS	0	-0.091	0.068	20.899	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	130	ILE	0	0.082	-0.097	19.602	0.000	0.000	0.000	0.000	0.000	0.000
72	A	130	ILE	0	-0.095	0.106	18.929	0.005	0.005	0.000	0.000	0.000	0.000
73	A	131	SER	0	0.029	-0.104	17.959	0.007	0.007	0.000	0.000	0.000	0.000
74	A	131	SER	0	-0.035	0.084	19.835	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	132	TYR	0	-0.088	-0.115	16.557	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	132	TYR	0	0.057	0.023	11.894	0.069	0.069	0.000	0.000	0.000	0.000
77	A	133	VAL	0	0.110	0.019	20.811	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	133	VAL	0	-0.128	0.071	19.920	0.005	0.005	0.000	0.000	0.000	0.000
79	A	134	HIS	0	0.113	-0.093	21.627	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	134	HIS	0	-0.090	0.081	22.882	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	135	LEU	0	0.064	-0.094	22.068	0.006	0.006	0.000	0.000	0.000	0.000
82	A	135	LEU	0	-0.065	0.110	24.033	0.002	0.002	0.000	0.000	0.000	0.000
83	A	136	SER	0	0.012	-0.102	24.126	0.002	0.002	0.000	0.000	0.000	0.000
84	A	136	SER	0	-0.070	0.057	24.323	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	137	ALA	0	0.103	-0.075	25.496	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	137	ALA	0	-0.087	0.093	28.312	0.002	0.002	0.000	0.000	0.000	0.000
87	A	138	LEU	0	0.123	-0.086	28.243	0.006	0.006	0.000	0.000	0.000	0.000
88	A	138	LEU	0	-0.149	0.078	28.648	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	139	ALA	0	0.106	-0.087	30.069	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	139	ALA	0	-0.073	0.103	32.180	0.002	0.002	0.000	0.000	0.000	0.000
91	A	140	VAL	0	0.067	-0.100	32.763	0.004	0.004	0.000	0.000	0.000	0.000
92	A	140	VAL	0	-0.095	0.103	33.780	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	141	TYR	0	0.068	-0.067	35.770	0.000	0.000	0.000	0.000	0.000	0.000
94	A	141	TYR	0	-0.101	0.054	37.511	0.002	0.002	0.000	0.000	0.000	0.000
95	A	142	GLU	0	0.128	-0.105	38.633	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	142	GLU	-1	-0.984	-0.817	41.472	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	143	ARG	0	0.033	-0.074	42.354	0.004	0.004	0.000	0.000	0.000	0.000
98	A	143	ARG	1	0.830	1.032	42.733	0.011	0.011	0.000	0.000	0.000	0.000
99	A	144	GLY	0	0.039	-0.118	44.172	0.000	0.000	0.000	0.000	0.000	0.000
100	A	145	SER	0	-0.029	0.009	45.004	0.001	0.001	0.000	0.000	0.000	0.000
101	A	145	SER	0	0.002	0.076	43.582	0.000	0.000	0.000	0.000	0.000	0.000
102	A	146	PRO	0	0.008	-0.105	44.719	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	147	LEU	0	0.107	0.023	41.760	0.002	0.002	0.000	0.000	0.000	0.000
104	A	147	LEU	0	-0.062	0.099	40.621	0.000	0.000	0.000	0.000	0.000	0.000
105	A	148	ALA	0	0.154	-0.067	40.682	0.001	0.001	0.000	0.000	0.000	0.000
106	A	148	ALA	0	-0.071	0.100	43.153	0.000	0.000	0.000	0.000	0.000	0.000
107	A	149	HIS	0	0.063	-0.076	40.979	0.004	0.004	0.000	0.000	0.000	0.000
108	A	149	HIS	0	-0.050	0.090	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	GLN	0	0.154	-0.084	40.151	0.005	0.005	0.000	0.000	0.000	0.000
110	A	150	GLN	0	-0.066	0.127	38.279	0.000	0.000	0.000	0.000	0.000	0.000
111	A	151	ILE	0	0.144	-0.076	36.559	0.001	0.001	0.000	0.000	0.000	0.000
112	A	151	ILE	0	-0.106	0.089	35.609	0.000	0.000	0.000	0.000	0.000	0.000
113	A	152	SER	0	0.003	-0.110	36.178	0.004	0.004	0.000	0.000	0.000	0.000
114	A	152	SER	0	-0.070	0.052	39.931	0.001	0.001	0.000	0.000	0.000	0.000
115	A	153	ASP	0	0.031	-0.127	37.464	0.008	0.008	0.000	0.000	0.000	0.000
116	A	153	ASP	-1	-0.931	-0.797	38.776	0.025	0.025	0.000	0.000	0.000	0.000
117	A	154	ILE	0	0.132	-0.087	34.504	0.006	0.006	0.000	0.000	0.000	0.000
118	A	154	ILE	0	-0.090	0.114	32.533	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	LYS	0	0.072	-0.120	32.558	0.004	0.004	0.000	0.000	0.000	0.000
120	A	155	LYS	1	0.817	1.048	32.472	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	156	ARG	0	0.095	-0.072	32.831	0.010	0.010	0.000	0.000	0.000	0.000
122	A	156	ARG	1	0.786	1.005	36.716	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	157	PHE	0	0.025	-0.106	33.965	0.010	0.010	0.000	0.000	0.000	0.000
124	A	157	PHE	0	-0.037	0.121	30.899	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	158	LEU	0	0.055	-0.115	29.830	0.006	0.006	0.000	0.000	0.000	0.000
126	A	158	LEU	0	-0.047	0.113	27.827	0.000	0.000	0.000	0.000	0.000	0.000
127	A	159	LYS	0	0.085	-0.077	28.896	0.010	0.010	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.741	0.989	29.211	-0.129	-0.129	0.000	0.000	0.000	0.000
129	A	160	ASN	0	0.058	-0.104	30.220	0.012	0.012	0.000	0.000	0.000	0.000
130	A	160	ASN	0	-0.127	0.051	33.788	0.001	0.001	0.000	0.000	0.000	0.000
131	A	161	SER	0	0.014	-0.094	29.591	0.008	0.008	0.000	0.000	0.000	0.000
132	A	161	SER	0	-0.031	0.076	28.982	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	162	PHE	0	0.020	-0.090	25.624	0.008	0.008	0.000	0.000	0.000	0.000
134	A	162	PHE	0	-0.059	0.105	21.150	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	163	ALA	0	0.156	-0.089	26.541	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	163	ALA	0	-0.085	0.104	28.116	0.001	0.001	0.000	0.000	0.000	0.000
137	A	164	ASP	0	0.061	-0.103	23.621	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	164	ASP	-1	-0.985	-0.868	21.493	0.260	0.260	0.000	0.000	0.000	0.000
139	A	165	VAL	0	0.023	-0.080	24.857	0.016	0.016	0.000	0.000	0.000	0.000
140	A	165	VAL	0	-0.088	0.096	24.755	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	166	ASP	0	0.160	-0.099	25.921	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	166	ASP	-1	-0.959	-0.802	28.233	0.123	0.123	0.000	0.000	0.000	0.000
143	A	167	TYR	0	0.135	-0.083	28.891	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	167	TYR	0	-0.130	0.065	33.069	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	168	ASP	0	-0.016	-0.155	31.701	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.868	-0.815	31.148	0.098	0.098	0.000	0.000	0.000	0.000
147	A	169	ASN	0	0.027	-0.078	27.377	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.144	0.051	26.403	0.005	0.005	0.000	0.000	0.000	0.000
149	A	170	ILE	0	0.093	-0.101	26.929	0.002	0.002	0.000	0.000	0.000	0.000
150	A	170	ILE	0	-0.085	0.095	28.106	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	171	SER	0	0.014	-0.094	28.285	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	SER	0	-0.041	0.075	28.261	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	172	VAL	0	0.047	-0.091	29.289	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	172	VAL	0	-0.071	0.093	31.539	0.001	0.001	0.000	0.000	0.000	0.000
155	A	173	VAL	0	0.096	-0.097	31.692	0.004	0.004	0.000	0.000	0.000	0.000
156	A	173	VAL	0	-0.086	0.105	31.339	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	174	LEU	0	0.048	-0.108	33.089	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.090	0.086	34.618	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	SER	0	-0.022	-0.104	35.820	0.001	0.001	0.000	0.000	0.000	0.000
160	A	175	SER	0	-0.011	0.075	34.463	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	176	GLU	0	-0.047	-0.119	36.933	0.005	0.005	0.000	0.000	0.000	0.000
162	A	176	GLU	-1	-0.864	-0.919	37.743	-0.045	-0.045	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:94:HIS)