FMO DATABASE

FMODB ID: 2NLQR

Calculation Name: 1LU4-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1LU4

Chain ID: A

ChEMBL ID:
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UniProt ID: P9WG65

Base Structure: X-ray

Registration Date: 2023-09-22

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1158885.06356
FMO2-HF: Nuclear repulsion	1108205.249436
FMO2-HF: Total energy	-50679.814124
FMO2-MP2: Total energy	-50828.405437

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:1001:ALA)

Summations of interaction energy for fragment #1(A:1001: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.
-22.765	-61.291	89.63	-31.629	-19.475	-0.052

Interaction energy analysis for fragmet #1(A:1001:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.104 / q_NPA : -0.026

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].
3	A	1003	GLU	-1	-0.884	-0.936	3.613	-3.199	-1.371	-0.013	-0.750	-1.067	0.006
4	A	1004	ARG	1	0.869	0.858	1.450	-18.900	-48.073	53.542	-16.207	-8.162	0.019
5	A	1005	LEU	0	-0.030	-0.017	3.153	1.372	2.006	0.017	-0.135	-0.515	-0.001
6	A	1006	GLN	0	-0.034	0.014	5.239	0.707	0.798	-0.001	-0.005	-0.084	0.000
7	A	1007	PHE	0	-0.058	-0.025	6.607	0.383	0.383	0.000	0.000	0.000	0.000
8	A	1008	THR	0	0.015	0.006	10.421	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	1009	ALA	0	0.002	0.004	13.285	0.075	0.075	0.000	0.000	0.000	0.000
10	A	1010	THR	0	0.017	0.008	15.268	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	1011	THR	0	0.010	0.005	17.429	0.042	0.042	0.000	0.000	0.000	0.000
12	A	1012	LEU	0	0.011	-0.005	19.103	0.010	0.010	0.000	0.000	0.000	0.000
13	A	1013	SER	0	-0.021	-0.011	21.732	0.010	0.010	0.000	0.000	0.000	0.000
14	A	1014	GLY	0	-0.012	-0.001	22.634	0.000	0.000	0.000	0.000	0.000	0.000
15	A	1015	ALA	0	-0.028	0.002	21.063	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	1016	PRO	0	0.020	0.010	19.057	0.005	0.005	0.000	0.000	0.000	0.000
17	A	1017	PHE	0	0.034	0.001	11.012	0.011	0.011	0.000	0.000	0.000	0.000
18	A	1018	ASP	-1	-0.834	-0.920	12.537	-0.864	-0.864	0.000	0.000	0.000	0.000
19	A	1019	GLY	0	0.021	0.017	9.119	0.021	0.021	0.000	0.000	0.000	0.000
20	A	1020	ALA	0	0.045	0.019	8.663	-0.342	-0.342	0.000	0.000	0.000	0.000
21	A	1021	SER	0	-0.106	-0.057	10.007	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	1022	LEU	0	-0.038	-0.035	7.746	0.170	0.170	0.000	0.000	0.000	0.000
23	A	1023	GLN	0	-0.009	-0.007	5.982	-0.594	-0.594	0.000	0.000	0.000	0.000
24	A	1024	GLY	0	0.014	0.012	7.322	0.375	0.375	0.000	0.000	0.000	0.000
25	A	1025	LYS	1	0.900	0.958	8.723	0.982	0.982	0.000	0.000	0.000	0.000
26	A	1026	PRO	0	-0.006	0.006	8.674	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	1027	ALA	0	0.011	0.001	7.881	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	1028	VAL	0	0.003	-0.002	9.111	0.188	0.188	0.000	0.000	0.000	0.000
29	A	1029	LEU	0	-0.024	0.010	5.535	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	1030	TRP	0	-0.014	-0.016	9.516	0.166	0.166	0.000	0.000	0.000	0.000
31	A	1031	PHE	0	-0.004	0.001	8.008	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	1032	TRP	0	-0.009	-0.030	13.568	0.016	0.016	0.000	0.000	0.000	0.000
33	A	1033	THR	0	0.065	0.009	17.352	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	1034	PRO	0	0.020	0.006	20.553	0.002	0.002	0.000	0.000	0.000	0.000
35	A	1035	TRP	0	-0.007	-0.007	23.277	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1036	CYS	0	-0.053	0.043	22.232	0.008	0.008	0.000	0.000	0.000	0.000
37	A	1037	PRO	0	0.025	0.013	24.305	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	1038	PHE	0	0.079	0.020	22.179	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	1039	CYS	0	0.015	0.023	18.833	0.008	0.008	0.000	0.000	0.000	0.000
40	A	1040	ASN	0	-0.018	-0.017	21.530	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	1041	ALA	0	-0.026	-0.003	24.816	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	1042	GLU	-1	-0.763	-0.891	18.525	0.402	0.402	0.000	0.000	0.000	0.000
43	A	1043	ALA	0	-0.003	0.015	21.277	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	1044	PRO	0	-0.006	-0.021	22.323	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	1045	SER	0	0.033	0.023	21.827	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	1046	LEU	0	-0.002	-0.008	15.798	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	1047	SER	0	-0.079	-0.040	19.741	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	1048	GLN	0	-0.010	-0.010	22.379	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	1049	VAL	0	0.021	0.005	18.510	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	1050	ALA	0	0.016	0.016	18.205	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	1051	ALA	0	-0.034	-0.013	19.325	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	1052	ALA	0	-0.026	-0.010	22.693	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	1053	ASN	0	-0.086	-0.050	17.988	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	1054	PRO	0	0.060	0.027	18.073	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	1055	ALA	0	-0.048	-0.019	17.624	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	1056	VAL	0	-0.024	-0.001	12.575	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	1057	THR	0	-0.047	-0.027	12.082	0.006	0.006	0.000	0.000	0.000	0.000
58	A	1058	PHE	0	0.037	0.027	11.976	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	1059	VAL	0	-0.023	-0.023	10.779	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	1060	GLY	0	0.018	0.018	12.031	0.107	0.107	0.000	0.000	0.000	0.000
61	A	1061	ILE	0	-0.034	-0.017	9.582	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	1062	ALA	0	0.042	0.022	13.900	0.086	0.086	0.000	0.000	0.000	0.000
63	A	1063	THR	0	0.013	-0.016	16.859	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	1064	ARG	1	0.951	0.976	18.745	-0.265	-0.265	0.000	0.000	0.000	0.000
65	A	1065	ALA	0	0.010	0.004	22.016	0.000	0.000	0.000	0.000	0.000	0.000
66	A	1066	ASP	-1	-0.812	-0.890	23.781	0.071	0.071	0.000	0.000	0.000	0.000
67	A	1067	VAL	0	0.071	0.009	23.670	0.005	0.005	0.000	0.000	0.000	0.000
68	A	1068	GLY	0	0.042	0.029	25.248	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1069	ALA	0	0.008	0.007	26.501	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1070	MET	0	-0.073	-0.032	20.193	0.001	0.001	0.000	0.000	0.000	0.000
71	A	1071	GLN	0	0.005	-0.011	23.793	0.005	0.005	0.000	0.000	0.000	0.000
72	A	1072	SER	0	-0.013	-0.003	25.577	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	1073	PHE	0	-0.043	-0.018	20.884	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1074	VAL	0	0.021	0.008	21.224	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1075	SER	0	-0.021	-0.012	23.925	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	1076	LYS	1	0.878	0.953	27.515	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	1077	TYR	0	-0.055	-0.054	24.406	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	1078	ASN	0	0.000	0.013	25.312	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	1079	LEU	0	-0.016	0.007	19.856	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1080	ASN	0	-0.012	0.007	21.699	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	1081	PHE	0	0.008	-0.010	16.382	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	1082	THR	0	-0.004	0.008	15.164	0.030	0.030	0.000	0.000	0.000	0.000
83	A	1083	ASN	0	0.042	0.023	15.884	0.065	0.065	0.000	0.000	0.000	0.000
84	A	1084	LEU	0	0.002	-0.008	12.105	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	1085	ASN	0	0.041	0.008	16.229	0.075	0.075	0.000	0.000	0.000	0.000
86	A	1086	ASP	-1	-0.797	-0.893	14.093	0.181	0.181	0.000	0.000	0.000	0.000
87	A	1087	ALA	0	-0.022	-0.005	16.578	0.049	0.049	0.000	0.000	0.000	0.000
88	A	1088	ASP	-1	-0.893	-0.943	18.794	0.078	0.078	0.000	0.000	0.000	0.000
89	A	1089	GLY	0	-0.068	-0.035	15.897	0.026	0.026	0.000	0.000	0.000	0.000
90	A	1090	VAL	0	0.009	-0.003	13.087	0.075	0.075	0.000	0.000	0.000	0.000
91	A	1091	ILE	0	-0.013	-0.010	8.967	0.056	0.056	0.000	0.000	0.000	0.000
92	A	1092	TRP	0	-0.036	-0.042	9.799	0.305	0.305	0.000	0.000	0.000	0.000
93	A	1093	ALA	0	-0.053	-0.007	11.226	0.201	0.201	0.000	0.000	0.000	0.000
94	A	1094	ARG	1	0.899	0.962	6.453	0.838	0.838	0.000	0.000	0.000	0.000
95	A	1095	TYR	0	-0.047	-0.015	3.289	-0.841	-0.135	0.030	-0.352	-0.384	-0.001
96	A	1096	ASN	0	-0.017	-0.035	7.759	0.078	0.078	0.000	0.000	0.000	0.000
97	A	1097	VAL	0	0.081	0.081	11.915	0.035	0.035	0.000	0.000	0.000	0.000
98	A	1098	PRO	0	0.254	0.268	13.708	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	1099	TRP	0	-0.292	-0.269	15.902	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	1100	GLN	0	-0.173	-0.090	15.958	0.091	0.091	0.000	0.000	0.000	0.000
101	A	1101	PRO	0	0.007	-0.031	16.752	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	1102	ALA	0	0.015	0.008	12.097	0.056	0.056	0.000	0.000	0.000	0.000
103	A	1103	PHE	0	-0.012	-0.007	11.442	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	1104	VAL	0	-0.039	-0.017	4.647	0.276	0.350	-0.001	-0.004	-0.068	0.000
105	A	1105	PHE	0	0.013	0.013	7.885	-0.423	-0.423	0.000	0.000	0.000	0.000
106	A	1106	TYR	0	0.056	0.020	1.723	1.417	-14.285	33.238	-11.734	-5.803	-0.050
107	A	1107	ARG	1	0.991	1.001	6.401	0.055	0.055	0.000	0.000	0.000	0.000
108	A	1108	ALA	0	-0.019	-0.009	6.786	-0.305	-0.305	0.000	0.000	0.000	0.000
109	A	1109	ASP	-1	-0.879	-0.929	7.294	-0.897	-0.897	0.000	0.000	0.000	0.000
110	A	1110	GLY	0	0.049	0.040	4.128	-0.262	-0.190	0.000	-0.038	-0.034	0.000
111	A	1111	THR	0	-0.083	-0.055	2.478	-3.010	-1.508	2.303	-1.617	-2.189	-0.019
112	A	1112	SER	0	-0.008	-0.024	2.477	0.179	1.547	0.516	-0.776	-1.108	-0.006
113	A	1113	THR	0	-0.034	-0.007	4.345	-0.027	0.047	-0.001	-0.011	-0.061	0.000
114	A	1114	PHE	0	0.146	0.004	7.358	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	1115	VAL	0	0.003	0.001	9.167	-0.245	-0.245	0.000	0.000	0.000	0.000
116	A	1116	ASN	0	-0.060	0.028	12.906	0.060	0.060	0.000	0.000	0.000	0.000
117	A	1117	ASN	0	0.000	0.005	14.918	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	1118	PRO	0	0.057	0.041	18.429	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	1119	THR	0	-0.084	-0.053	21.266	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	1120	ALA	0	-0.011	-0.018	22.540	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	1121	ALA	0	-0.029	0.000	21.744	0.031	0.031	0.000	0.000	0.000	0.000
122	A	1122	MET	0	-0.039	-0.005	15.047	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	1123	SER	0	0.013	0.011	20.603	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	1124	GLN	0	0.041	0.004	21.286	0.003	0.003	0.000	0.000	0.000	0.000
125	A	1125	ASP	-1	-0.887	-0.937	21.830	0.134	0.134	0.000	0.000	0.000	0.000
126	A	1126	GLU	-1	-0.860	-0.917	17.777	0.425	0.425	0.000	0.000	0.000	0.000
127	A	1127	LEU	0	0.003	-0.012	15.969	0.020	0.020	0.000	0.000	0.000	0.000
128	A	1128	SER	0	-0.009	-0.010	17.242	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	1129	GLY	0	0.026	0.022	18.683	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	1130	ARG	1	0.799	0.873	13.239	-0.558	-0.558	0.000	0.000	0.000	0.000
131	A	1131	VAL	0	-0.007	-0.009	13.795	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	1132	ALA	0	0.008	0.015	15.086	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	1133	ALA	0	-0.065	-0.019	13.892	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	1134	LEU	0	-0.073	-0.033	9.401	-0.071	-0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1001:ALA)