FMO DATABASE

FMODB ID: 66LQZ

Calculation Name: 3ULC-A-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-773169.335258
FMO2-HF: Nuclear repulsion	729761.968297
FMO2-HF: Total energy	-43407.366961
FMO2-MP2: Total energy	-43535.036158

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:1064:ACE )

Summations of interaction energy for fragment #1(A:1064:ACE )

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.
1.723	2.522	-0.006	-0.406	-0.388	0

Interaction energy analysis for fragmet #1(A:1064:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.004

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].
3	A	1066	TYR	0	-0.010	-0.004	3.844	1.181	1.980	-0.006	-0.406	-0.388
4	A	1067	HIS	0	0.068	0.041	6.838	0.176	0.176	0.000	0.000	0.000
5	A	1068	LYS	1	0.923	0.986	10.678	0.224	0.224	0.000	0.000	0.000
6	A	1069	TYR	0	0.074	0.023	13.041	0.009	0.009	0.000	0.000	0.000
7	A	1070	LYS	1	0.879	0.960	17.041	0.103	0.103	0.000	0.000	0.000
8	A	1071	VAL	0	0.028	0.008	19.435	0.000	0.000	0.000	0.000	0.000
9	A	1072	TRP	0	0.051	0.003	22.158	0.007	0.007	0.000	0.000	0.000
10	A	1073	ARG	1	0.978	0.996	24.417	0.004	0.004	0.000	0.000	0.000
11	A	1074	ARG	1	0.974	0.986	25.686	0.043	0.043	0.000	0.000	0.000
12	A	1075	GLN	0	0.008	-0.009	28.887	0.001	0.001	0.000	0.000	0.000
13	A	1076	GLN	0	0.008	0.011	31.200	-0.002	-0.002	0.000	0.000	0.000
14	A	1077	MET	0	0.022	0.009	34.700	0.003	0.003	0.000	0.000	0.000
15	A	1078	SER	0	0.014	-0.009	36.886	0.000	0.000	0.000	0.000	0.000
16	A	1079	PHE	0	-0.004	0.011	38.599	0.001	0.001	0.000	0.000	0.000
17	A	1080	ILE	0	-0.007	0.003	41.997	-0.001	-0.001	0.000	0.000	0.000
18	A	1081	ASN	0	-0.027	-0.010	44.931	0.001	0.001	0.000	0.000	0.000
19	A	1082	LYS	1	0.852	0.898	48.113	-0.003	-0.003	0.000	0.000	0.000
20	A	1083	HIS	0	-0.021	-0.003	49.662	0.000	0.000	0.000	0.000	0.000
21	A	1084	GLU	-1	-0.867	-0.919	54.293	-0.001	-0.001	0.000	0.000	0.000
22	A	1085	ARG	1	0.822	0.887	55.125	0.004	0.004	0.000	0.000	0.000
23	A	1086	THR	0	0.049	0.030	59.532	0.001	0.001	0.000	0.000	0.000
24	A	1087	LEU	0	-0.003	-0.001	58.526	-0.001	-0.001	0.000	0.000	0.000
25	A	1088	ALA	0	0.012	0.007	61.889	0.000	0.000	0.000	0.000	0.000
26	A	1089	ILE	0	-0.021	-0.019	63.004	0.000	0.000	0.000	0.000	0.000
27	A	1090	ASP	-1	-0.879	-0.944	66.029	-0.002	-0.002	0.000	0.000	0.000
28	A	1091	GLY	0	0.052	0.033	68.926	0.000	0.000	0.000	0.000	0.000
29	A	1092	ASP	-1	-0.877	-0.944	66.721	-0.001	-0.001	0.000	0.000	0.000
30	A	1093	TYR	0	-0.058	-0.047	64.662	-0.001	-0.001	0.000	0.000	0.000
31	A	1094	ILE	0	-0.023	-0.001	59.922	0.000	0.000	0.000	0.000	0.000
32	A	1095	TYR	0	-0.013	-0.017	62.387	-0.001	-0.001	0.000	0.000	0.000
33	A	1096	ILE	0	-0.067	-0.020	56.520	0.000	0.000	0.000	0.000	0.000
34	A	1097	VAL	0	0.030	0.016	60.501	-0.001	-0.001	0.000	0.000	0.000
35	A	1098	PRO	0	-0.031	-0.023	60.202	0.000	0.000	0.000	0.000	0.000
36	A	1099	PRO	0	0.054	0.037	61.208	0.000	0.000	0.000	0.000	0.000
37	A	1100	GLU	-1	-0.953	-0.983	63.946	-0.005	-0.005	0.000	0.000	0.000
38	A	1101	NME	0	-0.005	0.004	66.344	0.000	0.000	0.000	0.000	0.000
39	A	1107	ACE	0	0.114	0.051	63.130	0.000	0.000	0.000	0.000	0.000
40	A	1108	ASN	0	-0.068	-0.039	59.018	-0.001	-0.001	0.000	0.000	0.000
41	A	1109	VAL	0	0.006	0.012	57.362	-0.001	-0.001	0.000	0.000	0.000
42	A	1110	LYS	1	0.933	0.964	58.990	0.009	0.009	0.000	0.000	0.000
43	A	1111	THR	0	0.047	0.012	59.850	0.000	0.000	0.000	0.000	0.000
44	A	1112	LYS	1	0.855	0.943	54.145	0.007	0.007	0.000	0.000	0.000
45	A	1113	SER	0	0.081	0.042	60.002	0.001	0.001	0.000	0.000	0.000
46	A	1114	LEU	0	-0.078	-0.049	57.132	-0.001	-0.001	0.000	0.000	0.000
47	A	1115	HIS	0	0.125	0.088	60.888	0.000	0.000	0.000	0.000	0.000
48	A	1116	ILE	0	0.042	0.039	60.998	0.000	0.000	0.000	0.000	0.000
49	A	1117	SER	0	-0.022	-0.024	60.527	0.000	0.000	0.000	0.000	0.000
50	A	1118	GLN	0	0.002	0.001	57.559	0.000	0.000	0.000	0.000	0.000
51	A	1119	VAL	0	-0.034	0.000	56.023	0.000	0.000	0.000	0.000	0.000
52	A	1120	VAL	0	-0.022	-0.019	50.890	0.000	0.000	0.000	0.000	0.000
53	A	1121	LEU	0	-0.052	-0.018	49.016	0.001	0.001	0.000	0.000	0.000
54	A	1122	VAL	0	0.059	0.030	53.236	-0.001	-0.001	0.000	0.000	0.000
55	A	1123	LYS	1	0.882	0.946	49.626	-0.006	-0.006	0.000	0.000	0.000
56	A	1124	LYS	1	0.987	1.005	52.551	-0.007	-0.007	0.000	0.000	0.000
57	A	1125	SER	0	-0.059	-0.026	48.510	0.001	0.001	0.000	0.000	0.000
58	A	1126	LYS	1	0.952	0.970	46.548	-0.014	-0.014	0.000	0.000	0.000
59	A	1127	ARG	1	0.913	0.952	40.442	-0.011	-0.011	0.000	0.000	0.000
60	A	1128	VAL	0	0.065	0.041	47.675	0.001	0.001	0.000	0.000	0.000
61	A	1129	PRO	0	0.034	0.015	50.243	-0.001	-0.001	0.000	0.000	0.000
62	A	1130	GLU	-1	-0.791	-0.914	53.798	0.006	0.006	0.000	0.000	0.000
63	A	1131	HIS	0	-0.015	0.016	48.272	-0.001	-0.001	0.000	0.000	0.000
64	A	1132	PHE	0	0.011	-0.017	52.215	0.001	0.001	0.000	0.000	0.000
65	A	1133	LYS	1	0.896	0.972	46.442	-0.004	-0.004	0.000	0.000	0.000
66	A	1134	ILE	0	0.054	0.020	51.657	0.000	0.000	0.000	0.000	0.000
67	A	1135	PHE	0	-0.077	-0.038	46.299	-0.001	-0.001	0.000	0.000	0.000
68	A	1136	VAL	0	0.043	0.015	51.558	0.000	0.000	0.000	0.000	0.000
69	A	1137	ARG	1	0.868	0.934	50.059	0.006	0.006	0.000	0.000	0.000
70	A	1138	ARG	1	0.883	0.902	53.583	0.008	0.008	0.000	0.000	0.000
71	A	1139	GLU	-1	-0.822	-0.895	52.976	-0.009	-0.009	0.000	0.000	0.000
72	A	1140	GLY	0	0.035	0.038	53.216	0.000	0.000	0.000	0.000	0.000
73	A	1141	GLN	0	-0.032	-0.036	49.138	0.000	0.000	0.000	0.000	0.000
74	A	1142	ASP	-1	-0.855	-0.921	46.515	-0.013	-0.013	0.000	0.000	0.000
75	A	1143	ASP	-1	-0.859	-0.898	46.316	-0.012	-0.012	0.000	0.000	0.000
76	A	1144	ILE	0	-0.061	-0.018	47.238	0.001	0.001	0.000	0.000	0.000
77	A	1145	LYS	1	0.820	0.893	47.637	0.011	0.011	0.000	0.000	0.000
78	A	1146	ARG	1	0.915	0.944	44.142	0.007	0.007	0.000	0.000	0.000
79	A	1147	TYR	0	0.024	0.014	48.604	-0.001	-0.001	0.000	0.000	0.000
80	A	1148	TYR	0	-0.012	-0.023	44.224	0.001	0.001	0.000	0.000	0.000
81	A	1149	PHE	0	0.016	0.001	50.155	-0.001	-0.001	0.000	0.000	0.000
82	A	1150	GLU	-1	-0.771	-0.878	52.389	0.004	0.004	0.000	0.000	0.000
83	A	1151	ALA	0	-0.050	-0.019	54.233	-0.001	-0.001	0.000	0.000	0.000
84	A	1152	VAL	0	0.073	0.040	57.409	0.000	0.000	0.000	0.000	0.000
85	A	1153	SER	0	0.067	0.030	58.987	0.001	0.001	0.000	0.000	0.000
86	A	1154	GLY	0	0.032	0.011	57.521	0.000	0.000	0.000	0.000	0.000
87	A	1155	GLN	0	-0.002	0.001	58.394	0.000	0.000	0.000	0.000	0.000
88	A	1156	GLU	-1	-0.821	-0.924	61.690	0.002	0.002	0.000	0.000	0.000
89	A	1157	CYS	0	-0.082	-0.018	55.081	0.000	0.000	0.000	0.000	0.000
90	A	1158	THR	0	-0.037	-0.043	58.755	0.000	0.000	0.000	0.000	0.000
91	A	1159	GLU	-1	-0.879	-0.920	60.098	0.002	0.002	0.000	0.000	0.000
92	A	1160	ILE	0	0.035	0.019	59.297	0.000	0.000	0.000	0.000	0.000
93	A	1161	VAL	0	-0.031	-0.027	56.104	0.000	0.000	0.000	0.000	0.000
94	A	1162	THR	0	-0.016	-0.010	59.154	0.000	0.000	0.000	0.000	0.000
95	A	1163	ARG	1	0.925	0.970	62.045	-0.002	-0.002	0.000	0.000	0.000
96	A	1164	LEU	0	0.007	0.002	58.792	0.000	0.000	0.000	0.000	0.000
97	A	1165	GLN	0	-0.035	-0.030	56.244	0.000	0.000	0.000	0.000	0.000
98	A	1166	ASN	0	0.016	0.027	60.801	0.000	0.000	0.000	0.000	0.000
99	A	1167	LEU	0	0.017	0.017	63.996	0.000	0.000	0.000	0.000	0.000
100	A	1168	LEU	0	-0.038	-0.005	57.829	0.000	0.000	0.000	0.000	0.000
101	A	1169	SER	0	-0.024	-0.054	62.401	0.000	0.000	0.000	0.000	0.000
102	A	1170	ALA	0	0.003	-0.001	63.777	0.000	0.000	0.000	0.000	0.000
103	A	1171	TYR	0	0.016	0.002	63.544	0.000	0.000	0.000	0.000	0.000
104	A	1172	ARG	1	0.826	0.905	58.518	0.002	0.002	0.000	0.000	0.000
105	A	1173	MET	0	-0.015	-0.003	64.042	0.000	0.000	0.000	0.000	0.000
106	A	1174	ASN	0	-0.052	-0.007	66.957	0.000	0.000	0.000	0.000	0.000
107	A	1175	NME	0	0.004	0.014	65.424	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1064:ACE )