FMO DATABASE

FMODB ID: R57V8

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	OptH
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	-767206.945059
FMO2-HF: Nuclear repulsion	724141.423743
FMO2-HF: Total energy	-43065.521316
FMO2-MP2: Total energy	-43192.118637

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.
-1.447	2.797	0.04	-2.339	-1.944	0.001

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 : 0.041 / q_NPA : 0.020

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	0.057	0.036	2.997	-3.303	0.941	0.040	-2.339	-1.944	0.001
4	A	1068	LYS	1	0.925	0.987	6.756	0.622	0.622	0.000	0.000	0.000	0.000
5	A	1069	TYR	0	0.074	0.023	8.237	0.190	0.190	0.000	0.000	0.000	0.000
6	A	1070	LYS	1	0.879	0.960	13.222	0.270	0.270	0.000	0.000	0.000	0.000
7	A	1071	VAL	0	0.027	0.008	15.837	0.025	0.025	0.000	0.000	0.000	0.000
8	A	1072	TRP	0	0.051	0.004	18.640	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	1073	ARG	1	0.977	0.996	21.984	0.258	0.258	0.000	0.000	0.000	0.000
10	A	1074	ARG	1	0.974	0.986	23.031	0.204	0.204	0.000	0.000	0.000	0.000
11	A	1075	GLN	0	0.007	-0.009	26.057	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	1076	GLN	0	0.010	0.013	28.724	0.003	0.003	0.000	0.000	0.000	0.000
13	A	1077	MET	0	0.022	0.009	32.187	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	1078	SER	0	0.013	-0.009	34.991	0.003	0.003	0.000	0.000	0.000	0.000
15	A	1079	PHE	0	-0.004	0.011	36.580	0.003	0.003	0.000	0.000	0.000	0.000
16	A	1080	ILE	0	-0.007	0.004	40.032	0.001	0.001	0.000	0.000	0.000	0.000
17	A	1081	ASN	0	-0.027	-0.011	42.865	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1082	LYS	1	0.851	0.897	45.911	0.067	0.067	0.000	0.000	0.000	0.000
19	A	1083	HIS	0	-0.020	-0.003	47.102	0.003	0.003	0.000	0.000	0.000	0.000
20	A	1084	GLU	-1	-0.868	-0.920	51.915	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	1085	ARG	1	0.823	0.889	52.392	0.050	0.050	0.000	0.000	0.000	0.000
22	A	1086	THR	0	0.050	0.030	57.099	0.000	0.000	0.000	0.000	0.000	0.000
23	A	1087	LEU	0	-0.002	-0.001	56.165	0.000	0.000	0.000	0.000	0.000	0.000
24	A	1088	ALA	0	0.005	0.004	59.515	0.001	0.001	0.000	0.000	0.000	0.000
25	A	1089	ILE	0	-0.019	-0.019	60.846	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1090	ASP	-1	-0.881	-0.944	63.654	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	1091	GLY	0	0.049	0.032	66.349	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1092	ASP	-1	-0.879	-0.945	64.123	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	1093	TYR	0	-0.054	-0.045	61.734	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1094	ILE	0	-0.025	-0.002	57.487	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1095	TYR	0	-0.012	-0.016	59.692	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1096	ILE	0	-0.070	-0.022	53.889	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	1097	VAL	0	0.033	0.017	57.854	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1098	PRO	0	-0.030	-0.022	57.472	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1099	PRO	0	0.063	0.039	58.672	0.001	0.001	0.000	0.000	0.000	0.000
36	A	1100	GLU	-1	-0.967	-0.980	61.329	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	1108	ASN	0	0.055	0.019	55.809	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	1109	VAL	0	0.001	0.008	54.431	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1110	LYS	1	0.923	0.958	55.920	0.041	0.041	0.000	0.000	0.000	0.000
40	A	1111	THR	0	0.048	0.013	56.869	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1112	LYS	1	0.858	0.944	51.247	0.048	0.048	0.000	0.000	0.000	0.000
42	A	1113	SER	0	0.065	0.033	57.084	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1114	LEU	0	-0.077	-0.054	54.393	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1115	HIS	0	0.122	0.084	58.093	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1116	ILE	0	0.041	0.037	58.304	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	1117	SER	0	-0.027	-0.026	58.001	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1118	GLN	0	-0.034	-0.026	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1119	VAL	0	-0.032	-0.001	53.336	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1120	VAL	0	-0.037	-0.028	48.388	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1121	LEU	0	-0.052	-0.018	46.879	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1122	VAL	0	0.058	0.030	51.032	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1123	LYS	1	0.884	0.947	47.983	0.055	0.055	0.000	0.000	0.000	0.000
53	A	1124	LYS	1	0.990	1.008	50.744	0.047	0.047	0.000	0.000	0.000	0.000
54	A	1125	SER	0	-0.061	-0.028	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1126	LYS	1	0.951	0.969	45.757	0.064	0.064	0.000	0.000	0.000	0.000
56	A	1127	ARG	1	0.913	0.951	39.181	0.085	0.085	0.000	0.000	0.000	0.000
57	A	1128	VAL	0	0.064	0.042	46.390	0.000	0.000	0.000	0.000	0.000	0.000
58	A	1129	PRO	0	0.031	0.013	48.997	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1130	GLU	-1	-0.792	-0.915	52.450	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	1131	HIS	0	-0.012	0.017	46.687	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1132	PHE	0	0.010	-0.018	50.416	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1133	LYS	1	0.896	0.972	44.504	0.064	0.064	0.000	0.000	0.000	0.000
63	A	1134	ILE	0	0.054	0.021	49.550	0.002	0.002	0.000	0.000	0.000	0.000
64	A	1135	PHE	0	-0.074	-0.036	44.077	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	1136	VAL	0	0.061	0.024	49.046	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1137	ARG	1	0.912	0.963	47.259	0.041	0.041	0.000	0.000	0.000	0.000
67	A	1138	ARG	1	0.823	0.889	50.572	0.039	0.039	0.000	0.000	0.000	0.000
68	A	1139	GLU	-1	-0.674	-0.805	52.466	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	1140	GLY	0	0.001	-0.022	51.249	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	1141	GLN	0	-0.022	-0.004	47.617	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	1142	ASP	-1	-0.881	-0.913	42.215	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	1143	ASP	-1	-0.838	-0.900	43.192	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	1144	ILE	0	-0.093	-0.046	44.270	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1145	LYS	1	0.804	0.883	44.765	0.048	0.048	0.000	0.000	0.000	0.000
75	A	1146	ARG	1	0.918	0.946	41.576	0.069	0.069	0.000	0.000	0.000	0.000
76	A	1147	TYR	0	0.029	0.018	46.027	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1148	TYR	0	-0.011	-0.024	41.914	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1149	PHE	0	0.015	0.001	47.922	0.000	0.000	0.000	0.000	0.000	0.000
79	A	1150	GLU	-1	-0.771	-0.878	50.488	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	1151	ALA	0	-0.051	-0.020	52.351	0.001	0.001	0.000	0.000	0.000	0.000
81	A	1152	VAL	0	0.072	0.040	55.699	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1153	SER	0	0.064	0.031	57.555	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1154	GLY	0	0.025	0.009	56.138	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1155	GLN	0	0.035	0.006	57.052	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	1156	GLU	-1	-0.839	-0.923	60.021	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	1157	CYS	0	-0.082	-0.017	53.492	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1158	THR	0	-0.039	-0.043	57.103	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1159	GLU	-1	-0.881	-0.921	58.565	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	1160	ILE	0	0.035	0.019	57.281	0.001	0.001	0.000	0.000	0.000	0.000
90	A	1161	VAL	0	-0.028	-0.026	54.364	0.000	0.000	0.000	0.000	0.000	0.000
91	A	1162	THR	0	-0.020	-0.012	57.314	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1163	ARG	1	0.923	0.969	60.304	0.034	0.034	0.000	0.000	0.000	0.000
93	A	1164	LEU	0	0.013	0.005	56.572	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1165	GLN	0	-0.040	-0.032	54.441	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1166	ASN	0	0.015	0.027	58.845	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1167	LEU	0	0.017	0.018	61.782	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1168	LEU	0	-0.035	-0.004	55.600	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1169	SER	0	-0.027	-0.056	60.188	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1170	ALA	0	0.005	0.000	61.730	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1171	TYR	0	0.012	0.002	60.998	0.001	0.001	0.000	0.000	0.000	0.000
101	A	1172	ARG	1	0.815	0.897	56.062	0.035	0.035	0.000	0.000	0.000	0.000
102	A	1173	MET	0	-0.032	-0.006	61.748	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1174	ASN	0	-0.020	0.016	64.422	0.001	0.001	0.000	0.000	0.000	0.000

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