FMO DATABASE

FMODB ID: Q13GY

Calculation Name: 5C3L-B-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: 5C3L

Chain ID: B

ChEMBL ID:
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UniProt ID: Q91349

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-707035.80182
FMO2-HF: Nuclear repulsion	657134.275267
FMO2-HF: Total energy	-49901.526552
FMO2-MP2: Total energy	-50047.647634

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(B:283:GLN)

Summations of interaction energy for fragment #1(B:283:GLN)

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.
-4.63	-3.542	4.831	-2.898	-3.023	-0.003

Interaction energy analysis for fragmet #1(B:283:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.022

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	B	285	LEU	0	0.061	0.032	3.813	-2.859	-1.669	-0.010	-0.448	-0.733	0.001
4	B	286	CYS	0	-0.029	-0.007	2.099	-0.949	-1.288	4.842	-2.485	-2.018	-0.004
5	B	287	GLN	0	0.072	0.026	3.767	-1.787	-1.550	-0.001	0.035	-0.272	0.000
6	B	288	ASP	-1	-0.843	-0.913	6.338	0.902	0.902	0.000	0.000	0.000	0.000
7	B	289	VAL	0	-0.009	-0.004	6.313	-0.122	-0.122	0.000	0.000	0.000	0.000
8	B	290	GLU	-1	-0.848	-0.917	8.688	-0.210	-0.210	0.000	0.000	0.000	0.000
9	B	291	ASN	0	-0.061	-0.042	10.506	-0.112	-0.112	0.000	0.000	0.000	0.000
10	B	292	PHE	0	-0.003	-0.003	11.737	0.036	0.036	0.000	0.000	0.000	0.000
11	B	293	GLN	0	0.018	0.015	12.669	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	294	LYS	1	0.799	0.869	14.489	0.085	0.085	0.000	0.000	0.000	0.000
13	B	295	PHE	0	0.066	0.041	15.565	0.001	0.001	0.000	0.000	0.000	0.000
14	B	296	VAL	0	0.047	0.028	16.745	0.003	0.003	0.000	0.000	0.000	0.000
15	B	297	LYS	1	0.873	0.935	17.379	0.294	0.294	0.000	0.000	0.000	0.000
16	B	298	GLU	-1	-0.842	-0.892	21.091	-0.047	-0.047	0.000	0.000	0.000	0.000
17	B	299	GLN	0	0.006	-0.021	21.952	0.013	0.013	0.000	0.000	0.000	0.000
18	B	300	LYS	1	0.832	0.915	23.130	0.186	0.186	0.000	0.000	0.000	0.000
19	B	301	GLN	0	-0.084	-0.055	24.252	-0.023	-0.023	0.000	0.000	0.000	0.000
20	B	302	VAL	0	0.070	0.037	26.857	0.008	0.008	0.000	0.000	0.000	0.000
21	B	303	GLN	0	0.028	0.035	27.804	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	304	GLU	-1	-0.919	-0.953	28.719	-0.160	-0.160	0.000	0.000	0.000	0.000
23	B	305	GLU	-1	-0.959	-0.985	30.874	-0.063	-0.063	0.000	0.000	0.000	0.000
24	B	306	ILE	0	-0.037	-0.031	31.602	0.006	0.006	0.000	0.000	0.000	0.000
25	B	307	SER	0	-0.069	-0.045	32.709	0.002	0.002	0.000	0.000	0.000	0.000
26	B	308	ARG	1	0.926	0.981	31.206	0.111	0.111	0.000	0.000	0.000	0.000
27	B	309	MET	0	-0.036	0.004	37.106	0.006	0.006	0.000	0.000	0.000	0.000
28	B	310	SER	0	0.016	0.003	39.561	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	311	SER	0	0.033	0.010	42.862	0.003	0.003	0.000	0.000	0.000	0.000
30	B	312	LYS	1	0.877	0.922	45.791	0.044	0.044	0.000	0.000	0.000	0.000
31	B	313	ALA	0	0.028	0.007	47.893	0.002	0.002	0.000	0.000	0.000	0.000
32	B	314	MET	0	0.040	0.012	44.813	0.002	0.002	0.000	0.000	0.000	0.000
33	B	315	LEU	0	-0.004	-0.010	49.104	0.002	0.002	0.000	0.000	0.000	0.000
34	B	316	LYS	1	0.978	1.005	51.762	0.037	0.037	0.000	0.000	0.000	0.000
35	B	317	VAL	0	0.055	0.037	52.166	0.002	0.002	0.000	0.000	0.000	0.000
36	B	318	GLN	0	0.009	0.011	52.575	0.001	0.001	0.000	0.000	0.000	0.000
37	B	319	GLU	-1	-0.881	-0.938	55.112	-0.033	-0.033	0.000	0.000	0.000	0.000
38	B	320	ASP	-1	-0.851	-0.940	57.346	-0.023	-0.023	0.000	0.000	0.000	0.000
39	B	321	ILE	0	-0.033	-0.013	56.431	0.002	0.002	0.000	0.000	0.000	0.000
40	B	322	LYS	1	0.861	0.921	56.966	0.025	0.025	0.000	0.000	0.000	0.000
41	B	323	ALA	0	0.015	0.020	61.990	0.001	0.001	0.000	0.000	0.000	0.000
42	B	324	LEU	0	0.030	0.005	61.685	0.001	0.001	0.000	0.000	0.000	0.000
43	B	325	LYS	1	0.961	0.982	61.823	0.010	0.010	0.000	0.000	0.000	0.000
44	B	326	GLN	0	0.033	0.042	66.058	0.001	0.001	0.000	0.000	0.000	0.000
45	B	327	LEU	0	0.010	-0.002	67.264	0.000	0.000	0.000	0.000	0.000	0.000
46	B	328	LEU	0	0.018	0.008	67.659	0.001	0.001	0.000	0.000	0.000	0.000
47	B	329	SER	0	0.003	0.000	69.499	0.001	0.001	0.000	0.000	0.000	0.000
48	B	330	VAL	0	-0.016	0.009	72.002	0.001	0.001	0.000	0.000	0.000	0.000
49	B	331	ALA	0	-0.010	0.002	73.525	0.001	0.001	0.000	0.000	0.000	0.000
50	B	332	SER	0	0.000	-0.015	73.262	0.001	0.001	0.000	0.000	0.000	0.000
51	B	333	SER	0	-0.010	-0.028	75.709	0.001	0.001	0.000	0.000	0.000	0.000
52	B	334	GLY	0	-0.058	-0.035	77.916	0.000	0.000	0.000	0.000	0.000	0.000
53	B	335	LEU	0	-0.013	0.003	77.172	0.000	0.000	0.000	0.000	0.000	0.000
54	B	336	GLN	0	0.036	0.011	79.690	0.001	0.001	0.000	0.000	0.000	0.000
55	B	337	ARG	1	0.942	0.972	79.446	0.010	0.010	0.000	0.000	0.000	0.000
56	B	338	ASN	0	-0.012	-0.015	82.697	0.001	0.001	0.000	0.000	0.000	0.000
57	B	339	ALA	0	0.052	0.033	83.277	0.000	0.000	0.000	0.000	0.000	0.000
58	B	340	LEU	0	0.001	-0.003	85.321	0.001	0.001	0.000	0.000	0.000	0.000
59	B	341	ALA	0	-0.023	-0.008	87.973	0.000	0.000	0.000	0.000	0.000	0.000
60	B	342	ILE	0	0.010	0.008	85.990	0.000	0.000	0.000	0.000	0.000	0.000
61	B	343	ASP	-1	-0.820	-0.898	89.323	0.000	0.000	0.000	0.000	0.000	0.000
62	B	344	LYS	1	0.827	0.898	91.025	0.004	0.004	0.000	0.000	0.000	0.000
63	B	345	LEU	0	0.040	0.023	92.430	0.000	0.000	0.000	0.000	0.000	0.000
64	B	346	LYS	1	0.804	0.901	90.404	0.000	0.000	0.000	0.000	0.000	0.000
65	B	347	ILE	0	-0.002	-0.005	94.113	0.000	0.000	0.000	0.000	0.000	0.000
66	B	348	GLU	-1	-0.771	-0.863	96.942	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	349	THR	0	-0.028	-0.026	97.068	0.000	0.000	0.000	0.000	0.000	0.000
68	B	350	ALA	0	-0.027	-0.009	98.336	0.000	0.000	0.000	0.000	0.000	0.000
69	B	351	GLU	-1	-0.827	-0.906	100.265	0.000	0.000	0.000	0.000	0.000	0.000
70	B	352	GLU	-1	-0.880	-0.924	102.580	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	353	LEU	0	-0.051	-0.026	101.299	0.000	0.000	0.000	0.000	0.000	0.000
72	B	354	LYS	1	0.843	0.902	103.074	0.000	0.000	0.000	0.000	0.000	0.000
73	B	355	ASN	0	-0.003	-0.018	106.526	0.000	0.000	0.000	0.000	0.000	0.000
74	B	356	ALA	0	-0.022	-0.003	107.549	0.000	0.000	0.000	0.000	0.000	0.000
75	B	357	GLU	-1	-0.939	-0.978	106.196	0.001	0.001	0.000	0.000	0.000	0.000
76	B	358	ILE	0	0.011	0.014	110.161	0.000	0.000	0.000	0.000	0.000	0.000
77	B	359	ALA	0	0.013	0.014	112.675	0.000	0.000	0.000	0.000	0.000	0.000
78	B	360	LEU	0	-0.021	-0.017	111.135	0.000	0.000	0.000	0.000	0.000	0.000
79	B	361	ARG	1	0.938	0.966	114.234	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	362	THR	0	0.013	0.007	115.923	0.000	0.000	0.000	0.000	0.000	0.000
81	B	363	GLN	0	-0.015	-0.001	117.604	0.000	0.000	0.000	0.000	0.000	0.000
82	B	364	LYS	1	0.899	0.954	113.222	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	365	THR	0	-0.049	-0.008	119.553	0.000	0.000	0.000	0.000	0.000	0.000
84	B	366	PRO	0	0.044	0.025	121.967	0.000	0.000	0.000	0.000	0.000	0.000
85	B	367	PRO	0	0.039	-0.011	125.623	0.000	0.000	0.000	0.000	0.000	0.000
86	B	368	GLY	0	-0.018	-0.006	128.247	0.000	0.000	0.000	0.000	0.000	0.000
87	B	369	LEU	0	0.012	0.004	124.494	0.000	0.000	0.000	0.000	0.000	0.000
88	B	370	GLN	0	-0.012	-0.012	122.173	0.000	0.000	0.000	0.000	0.000	0.000
89	B	371	HIS	0	-0.066	-0.015	124.385	0.000	0.000	0.000	0.000	0.000	0.000
90	B	372	GLU	-1	-0.900	-0.950	123.349	0.002	0.002	0.000	0.000	0.000	0.000
91	B	373	ASN	0	-0.113	-0.063	118.970	0.000	0.000	0.000	0.000	0.000	0.000
92	B	374	THR	0	0.045	0.011	118.206	0.000	0.000	0.000	0.000	0.000	0.000
93	B	375	ALA	0	0.013	0.024	114.591	0.000	0.000	0.000	0.000	0.000	0.000
94	B	376	PRO	0	-0.015	-0.020	115.570	0.000	0.000	0.000	0.000	0.000	0.000
95	B	377	ALA	0	0.000	0.005	116.989	0.000	0.000	0.000	0.000	0.000	0.000
96	B	378	ASP	-1	-0.850	-0.927	114.113	0.000	0.000	0.000	0.000	0.000	0.000
97	B	379	TYR	0	-0.035	0.003	109.716	0.000	0.000	0.000	0.000	0.000	0.000
98	B	380	PHE	0	0.015	-0.006	112.943	0.000	0.000	0.000	0.000	0.000	0.000
99	B	381	HIS	0	-0.016	0.003	114.073	0.000	0.000	0.000	0.000	0.000	0.000
100	B	382	THR	0	-0.024	-0.044	109.179	0.000	0.000	0.000	0.000	0.000	0.000
101	B	383	LEU	0	-0.024	-0.001	109.943	0.000	0.000	0.000	0.000	0.000	0.000
102	B	384	VAL	0	-0.007	-0.009	111.052	0.000	0.000	0.000	0.000	0.000	0.000
103	B	385	GLN	0	0.049	0.041	109.820	0.000	0.000	0.000	0.000	0.000	0.000
104	B	386	GLN	0	-0.056	-0.030	105.957	0.000	0.000	0.000	0.000	0.000	0.000
105	B	387	PHE	0	-0.015	-0.020	107.383	0.000	0.000	0.000	0.000	0.000	0.000
106	B	388	GLU	-1	-0.948	-0.974	108.926	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	389	VAL	0	-0.006	-0.009	104.354	0.000	0.000	0.000	0.000	0.000	0.000
108	B	390	GLN	0	-0.015	-0.002	104.028	0.000	0.000	0.000	0.000	0.000	0.000
109	B	391	LEU	0	0.005	-0.002	104.430	0.000	0.000	0.000	0.000	0.000	0.000
110	B	392	GLN	0	-0.027	-0.001	105.246	0.000	0.000	0.000	0.000	0.000	0.000
111	B	393	GLN	0	0.017	0.014	100.716	0.000	0.000	0.000	0.000	0.000	0.000
112	B	394	TYR	0	0.008	0.011	100.991	0.000	0.000	0.000	0.000	0.000	0.000
113	B	395	ARG	1	0.863	0.910	101.999	0.007	0.007	0.000	0.000	0.000	0.000
114	B	396	GLN	0	-0.004	0.000	99.802	0.000	0.000	0.000	0.000	0.000	0.000
115	B	397	GLN	0	-0.008	-0.016	96.202	0.000	0.000	0.000	0.000	0.000	0.000
116	B	398	ILE	0	-0.041	-0.014	97.636	0.000	0.000	0.000	0.000	0.000	0.000
117	B	399	GLU	-1	-0.788	-0.878	98.967	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	400	GLU	-1	-0.961	-0.962	94.527	-0.008	-0.008	0.000	0.000	0.000	0.000
119	B	401	LEU	0	-0.036	-0.022	93.416	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	402	GLU	-1	-0.930	-0.965	95.133	-0.011	-0.011	0.000	0.000	0.000	0.000
121	B	403	ASN	0	-0.087	-0.071	94.517	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	404	HIS	0	-0.111	-0.046	87.438	0.000	0.000	0.000	0.000	0.000	0.000
123	B	405	LEU	0	-0.043	-0.014	90.671	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	406	ALA	0	-0.038	-0.001	91.265	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:283:GLN)