FMO DATABASE

FMODB ID: Q12JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-766601.372924
FMO2-HF: Nuclear repulsion	723535.180849
FMO2-HF: Total energy	-43066.192075
FMO2-MP2: Total energy	-43192.758428

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.
-1.244	2.861	-0.023	-2.264	-1.818	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 : 0.021

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	0.038	0.031	3.427	-3.087	1.018	-0.023	-2.264	-1.818	0.001
4	A	1068	LYS	1	0.939	0.988	6.815	0.608	0.608	0.000	0.000	0.000	0.000
5	A	1069	TYR	0	0.073	0.025	7.845	0.200	0.200	0.000	0.000	0.000	0.000
6	A	1070	LYS	1	0.853	0.944	13.277	0.261	0.261	0.000	0.000	0.000	0.000
7	A	1071	VAL	0	0.032	0.006	15.863	0.025	0.025	0.000	0.000	0.000	0.000
8	A	1072	TRP	0	0.064	0.013	18.690	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	1073	ARG	1	0.920	0.968	22.029	0.259	0.259	0.000	0.000	0.000	0.000
10	A	1074	ARG	1	0.983	0.985	23.074	0.202	0.202	0.000	0.000	0.000	0.000
11	A	1075	GLN	0	0.049	0.019	26.098	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	1076	GLN	0	0.018	0.021	28.764	0.003	0.003	0.000	0.000	0.000	0.000
13	A	1077	MET	0	0.024	0.008	32.225	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	1078	SER	0	0.003	-0.012	34.936	0.004	0.004	0.000	0.000	0.000	0.000
15	A	1079	PHE	0	-0.004	0.010	36.617	0.003	0.003	0.000	0.000	0.000	0.000
16	A	1080	ILE	0	-0.008	0.000	40.120	0.001	0.001	0.000	0.000	0.000	0.000
17	A	1081	ASN	0	-0.020	-0.006	42.902	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1082	LYS	1	0.861	0.891	45.949	0.066	0.066	0.000	0.000	0.000	0.000
19	A	1083	HIS	0	-0.027	-0.006	47.276	0.003	0.003	0.000	0.000	0.000	0.000
20	A	1084	GLU	-1	-0.860	-0.923	51.953	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	1085	ARG	1	0.835	0.902	52.410	0.051	0.051	0.000	0.000	0.000	0.000
22	A	1086	THR	0	0.055	0.030	57.134	0.000	0.000	0.000	0.000	0.000	0.000
23	A	1087	LEU	0	-0.007	-0.006	55.892	0.000	0.000	0.000	0.000	0.000	0.000
24	A	1088	ALA	0	0.007	0.005	59.546	0.001	0.001	0.000	0.000	0.000	0.000
25	A	1089	ILE	0	-0.019	-0.017	60.840	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1090	ASP	-1	-0.843	-0.909	63.682	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	1091	GLY	0	0.047	0.029	66.375	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1092	ASP	-1	-0.820	-0.912	64.431	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	1093	TYR	0	-0.042	-0.031	61.932	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1094	ILE	0	-0.028	-0.009	57.360	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1095	TYR	0	-0.043	-0.041	59.721	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1096	ILE	0	-0.060	-0.022	53.823	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	1097	VAL	0	0.033	0.013	57.886	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1098	PRO	0	-0.036	-0.017	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1099	PRO	0	0.042	0.032	58.584	0.001	0.001	0.000	0.000	0.000	0.000
36	A	1100	GLU	-1	-0.963	-0.980	61.367	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	1108	ASN	0	0.072	0.021	56.647	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1109	VAL	0	-0.004	0.012	54.501	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1110	LYS	1	0.899	0.943	55.960	0.042	0.042	0.000	0.000	0.000	0.000
40	A	1111	THR	0	0.046	0.016	56.904	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1112	LYS	1	0.880	0.952	51.250	0.049	0.049	0.000	0.000	0.000	0.000
42	A	1113	SER	0	0.058	0.027	57.116	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1114	LEU	0	-0.065	-0.046	54.471	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1115	HIS	0	0.062	0.061	58.120	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1116	ILE	0	0.033	0.029	58.328	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	1117	SER	0	-0.027	-0.030	58.022	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1118	GLN	0	-0.024	-0.032	54.780	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1119	VAL	0	-0.036	-0.006	53.359	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1120	VAL	0	-0.033	-0.027	48.488	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1121	LEU	0	-0.044	-0.019	47.041	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1122	VAL	0	0.063	0.036	51.053	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1123	LYS	1	0.886	0.948	48.039	0.056	0.056	0.000	0.000	0.000	0.000
53	A	1124	LYS	1	0.930	0.977	50.768	0.047	0.047	0.000	0.000	0.000	0.000
54	A	1125	SER	0	-0.054	-0.029	46.897	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1126	LYS	1	0.954	0.969	46.205	0.063	0.063	0.000	0.000	0.000	0.000
56	A	1127	ARG	1	0.910	0.958	38.988	0.088	0.088	0.000	0.000	0.000	0.000
57	A	1128	VAL	0	0.078	0.045	46.353	0.000	0.000	0.000	0.000	0.000	0.000
58	A	1129	PRO	0	0.054	0.031	49.023	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1130	GLU	-1	-0.816	-0.920	52.469	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	1131	HIS	0	0.009	0.019	46.608	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1132	PHE	0	0.003	-0.015	50.456	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1133	LYS	1	0.890	0.970	43.992	0.066	0.066	0.000	0.000	0.000	0.000
63	A	1134	ILE	0	0.053	0.022	49.576	0.002	0.002	0.000	0.000	0.000	0.000
64	A	1135	PHE	0	-0.067	-0.033	43.965	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	1136	VAL	0	0.047	0.017	49.057	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1137	ARG	1	0.918	0.963	46.960	0.043	0.043	0.000	0.000	0.000	0.000
67	A	1138	ARG	1	0.818	0.890	50.594	0.040	0.040	0.000	0.000	0.000	0.000
68	A	1139	GLU	-1	-0.682	-0.809	52.491	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	1140	GLY	0	0.007	-0.016	51.248	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	1141	GLN	0	-0.016	0.003	47.585	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1142	ASP	-1	-0.889	-0.921	42.236	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	1143	ASP	-1	-0.825	-0.894	43.214	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	1144	ILE	0	-0.098	-0.044	44.301	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1145	LYS	1	0.801	0.877	44.791	0.050	0.050	0.000	0.000	0.000	0.000
75	A	1146	ARG	1	0.914	0.947	41.630	0.070	0.070	0.000	0.000	0.000	0.000
76	A	1147	TYR	0	0.032	0.018	46.056	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1148	TYR	0	-0.010	-0.023	41.965	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1149	PHE	0	0.016	0.000	47.951	0.000	0.000	0.000	0.000	0.000	0.000
79	A	1150	GLU	-1	-0.817	-0.889	50.007	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	1151	ALA	0	-0.042	-0.013	52.382	0.001	0.001	0.000	0.000	0.000	0.000
81	A	1152	VAL	0	0.053	0.032	55.730	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1153	SER	0	0.033	0.015	57.593	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1154	GLY	0	0.050	0.023	56.163	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1155	GLN	0	0.061	0.016	57.079	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	1156	GLU	-1	-0.814	-0.907	59.586	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	1157	CYS	0	-0.042	-0.004	53.540	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1158	THR	0	-0.024	-0.039	57.129	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1159	GLU	-1	-0.826	-0.869	58.589	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	1160	ILE	0	0.032	0.020	57.373	0.001	0.001	0.000	0.000	0.000	0.000
90	A	1161	VAL	0	-0.023	-0.021	54.364	0.000	0.000	0.000	0.000	0.000	0.000
91	A	1162	THR	0	-0.022	-0.019	57.337	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1163	ARG	1	0.847	0.908	60.326	0.034	0.034	0.000	0.000	0.000	0.000
93	A	1164	LEU	0	0.020	0.010	56.787	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1165	GLN	0	-0.045	-0.037	54.435	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1166	ASN	0	0.010	0.006	58.865	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1167	LEU	0	0.033	0.024	61.836	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1168	LEU	0	-0.031	-0.006	55.604	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1169	SER	0	-0.035	-0.038	60.207	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1170	ALA	0	0.007	0.003	61.747	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1171	TYR	0	0.008	-0.004	60.717	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1172	ARG	1	0.830	0.903	55.931	0.036	0.036	0.000	0.000	0.000	0.000
102	A	1173	MET	0	-0.010	0.011	61.764	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1174	ASN	0	-0.090	-0.022	64.795	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)