FMO DATABASE

FMODB ID: K34M3

Calculation Name: 3ULC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ULC

Chain ID: A

ChEMBL ID:

UniProt ID: Q08236

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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-765875.641441
FMO2-HF: Nuclear repulsion	722808.978531
FMO2-HF: Total energy	-43066.66291
FMO2-MP2: Total energy	-43193.189593

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:1065:ALA)

Summations of interaction energy for fragment #1(A:1065:ALA)

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.
0.457	3.027	-0.014	-1.402	-1.154	0.005

Interaction energy analysis for fragmet #1(A:1065:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.029

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].
3	A	1067	HIS	0	0.027	0.018	3.869	-1.273	1.297	-0.014	-1.402	-1.154	0.005
4	A	1068	LYS	1	0.907	0.960	6.564	0.566	0.566	0.000	0.000	0.000	0.000
5	A	1069	TYR	0	0.078	0.043	7.536	0.192	0.192	0.000	0.000	0.000	0.000
6	A	1070	LYS	1	0.841	0.931	13.113	0.222	0.222	0.000	0.000	0.000	0.000
7	A	1071	VAL	0	0.050	0.020	15.861	0.021	0.021	0.000	0.000	0.000	0.000
8	A	1072	TRP	0	0.087	0.021	18.671	0.001	0.001	0.000	0.000	0.000	0.000
9	A	1073	ARG	1	0.913	0.958	22.207	0.249	0.249	0.000	0.000	0.000	0.000
10	A	1074	ARG	1	0.983	0.990	23.477	0.189	0.189	0.000	0.000	0.000	0.000
11	A	1075	GLN	0	0.044	0.022	26.036	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	1076	GLN	0	-0.001	0.011	28.783	0.005	0.005	0.000	0.000	0.000	0.000
13	A	1077	MET	0	0.029	0.013	32.535	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	1078	SER	0	0.012	-0.005	35.185	0.004	0.004	0.000	0.000	0.000	0.000
15	A	1079	PHE	0	0.007	0.010	37.007	0.002	0.002	0.000	0.000	0.000	0.000
16	A	1080	ILE	0	-0.002	-0.001	40.621	0.002	0.002	0.000	0.000	0.000	0.000
17	A	1081	ASN	0	-0.011	-0.006	43.130	0.005	0.005	0.000	0.000	0.000	0.000
18	A	1082	LYS	1	0.850	0.903	45.873	0.066	0.066	0.000	0.000	0.000	0.000
19	A	1083	HIS	0	-0.006	-0.013	47.845	0.003	0.003	0.000	0.000	0.000	0.000
20	A	1084	GLU	-1	-0.871	-0.922	52.007	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	1085	ARG	1	0.839	0.908	52.517	0.050	0.050	0.000	0.000	0.000	0.000
22	A	1086	THR	0	0.053	0.041	57.288	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	1087	LEU	0	-0.019	-0.021	56.118	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	1088	ALA	0	0.026	0.025	59.799	0.001	0.001	0.000	0.000	0.000	0.000
25	A	1089	ILE	0	-0.010	-0.033	61.111	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1090	ASP	-1	-0.853	-0.896	63.941	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	1091	GLY	0	0.041	0.018	66.712	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1092	ASP	-1	-0.792	-0.888	65.012	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	1093	TYR	0	-0.033	-0.025	62.170	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1094	ILE	0	-0.019	-0.002	57.472	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1095	TYR	0	-0.059	-0.062	60.212	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1096	ILE	0	-0.032	-0.002	53.813	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	1097	VAL	0	0.021	-0.001	57.990	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1098	PRO	0	-0.048	-0.023	58.221	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1099	PRO	0	0.035	0.032	58.802	0.001	0.001	0.000	0.000	0.000	0.000
36	A	1100	GLU	-1	-0.967	-0.983	61.666	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	1108	ASN	0	0.093	0.029	56.600	0.000	0.000	0.000	0.000	0.000	0.000
38	A	1109	VAL	0	-0.020	-0.003	54.064	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1110	LYS	1	0.904	0.949	55.911	0.039	0.039	0.000	0.000	0.000	0.000
40	A	1111	THR	0	0.045	0.015	56.512	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1112	LYS	1	0.881	0.951	51.467	0.046	0.046	0.000	0.000	0.000	0.000
42	A	1113	SER	0	0.059	0.034	57.152	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	1114	LEU	0	-0.071	-0.040	54.609	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1115	HIS	0	0.039	0.034	58.178	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1116	ILE	0	0.006	0.007	58.503	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	1117	SER	0	-0.020	-0.021	58.359	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1118	GLN	0	0.000	-0.012	54.923	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1119	VAL	0	-0.035	-0.009	53.597	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	1120	VAL	0	-0.021	-0.013	48.912	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1121	LEU	0	-0.028	-0.011	47.417	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1122	VAL	0	0.025	0.022	51.275	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1123	LYS	1	0.866	0.942	48.700	0.056	0.056	0.000	0.000	0.000	0.000
53	A	1124	LYS	1	0.932	0.976	51.061	0.047	0.047	0.000	0.000	0.000	0.000
54	A	1125	SER	0	0.014	0.000	47.422	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1126	LYS	1	0.925	0.950	46.515	0.065	0.065	0.000	0.000	0.000	0.000
56	A	1127	ARG	1	0.918	0.955	39.172	0.087	0.087	0.000	0.000	0.000	0.000
57	A	1128	VAL	0	0.065	0.047	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	1129	PRO	0	0.020	0.012	49.410	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1130	GLU	-1	-0.797	-0.909	52.355	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	1131	HIS	0	-0.026	-0.012	48.602	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1132	PHE	0	0.010	-0.017	50.824	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1133	LYS	1	0.856	0.952	44.164	0.065	0.065	0.000	0.000	0.000	0.000
63	A	1134	ILE	0	0.058	0.024	50.016	0.002	0.002	0.000	0.000	0.000	0.000
64	A	1135	PHE	0	-0.052	-0.028	44.060	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	1136	VAL	0	0.047	0.009	49.406	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1137	ARG	1	0.860	0.942	46.212	0.043	0.043	0.000	0.000	0.000	0.000
67	A	1138	ARG	1	0.818	0.904	50.983	0.038	0.038	0.000	0.000	0.000	0.000
68	A	1139	GLU	-1	-0.709	-0.832	52.532	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	1140	GLY	0	0.024	-0.001	51.403	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	1141	GLN	0	-0.008	0.004	47.666	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1142	ASP	-1	-0.857	-0.905	42.292	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	1143	ASP	-1	-0.809	-0.896	43.064	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	1144	ILE	0	-0.058	-0.022	44.553	0.002	0.002	0.000	0.000	0.000	0.000
74	A	1145	LYS	1	0.832	0.900	45.193	0.048	0.048	0.000	0.000	0.000	0.000
75	A	1146	ARG	1	0.875	0.921	42.077	0.066	0.066	0.000	0.000	0.000	0.000
76	A	1147	TYR	0	0.020	0.022	46.119	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1148	TYR	0	0.027	-0.011	42.438	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1149	PHE	0	0.007	0.000	48.327	0.001	0.001	0.000	0.000	0.000	0.000
79	A	1150	GLU	-1	-0.796	-0.883	49.966	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	1151	ALA	0	-0.029	-0.002	52.519	0.001	0.001	0.000	0.000	0.000	0.000
81	A	1152	VAL	0	0.046	0.030	56.076	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1153	SER	0	0.028	0.013	58.272	0.000	0.000	0.000	0.000	0.000	0.000
83	A	1154	GLY	0	0.044	0.017	56.426	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1155	GLN	0	0.035	0.014	57.376	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	1156	GLU	-1	-0.809	-0.897	59.770	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	1157	CYS	0	-0.043	0.007	53.660	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1158	THR	0	-0.029	-0.041	57.160	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1159	GLU	-1	-0.812	-0.868	58.716	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	1160	ILE	0	0.030	0.015	57.685	0.001	0.001	0.000	0.000	0.000	0.000
90	A	1161	VAL	0	-0.023	-0.012	54.695	0.000	0.000	0.000	0.000	0.000	0.000
91	A	1162	THR	0	-0.003	-0.012	57.585	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1163	ARG	1	0.855	0.918	60.642	0.034	0.034	0.000	0.000	0.000	0.000
93	A	1164	LEU	0	0.035	0.014	57.167	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1165	GLN	0	-0.043	-0.037	54.588	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1166	ASN	0	-0.028	-0.008	59.079	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1167	LEU	0	0.031	0.025	62.080	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1168	LEU	0	-0.025	-0.013	55.567	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1169	SER	0	-0.041	-0.038	60.155	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1170	ALA	0	0.007	0.000	61.751	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1171	TYR	0	0.012	0.002	61.076	0.001	0.001	0.000	0.000	0.000	0.000
101	A	1172	ARG	1	0.808	0.873	55.871	0.036	0.036	0.000	0.000	0.000	0.000
102	A	1173	MET	0	0.005	0.031	61.598	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1174	ASN	0	-0.114	-0.047	64.654	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1065:ALA)