FMO DATABASE

FMODB ID: R5JG8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-707039.272013
FMO2-HF: Nuclear repulsion	657138.928455
FMO2-HF: Total energy	-49900.343558
FMO2-MP2: Total energy	-50046.529243

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.
-4.617	-3.672	5.221	-3.04	-3.126	-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 : 0.014 / q_NPA : -0.024

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	B	285	LEU	0	0.068	0.035	3.813	-3.056	-1.850	-0.011	-0.459	-0.736	0.001
4	B	286	CYS	0	-0.040	-0.010	2.124	-0.790	-1.285	5.233	-2.612	-2.126	-0.004
5	B	287	GLN	0	0.087	0.029	3.774	-1.797	-1.563	-0.001	0.031	-0.264	0.000
6	B	288	ASP	-1	-0.888	-0.936	6.328	1.127	1.127	0.000	0.000	0.000	0.000
7	B	289	VAL	0	-0.024	-0.019	6.225	-0.158	-0.158	0.000	0.000	0.000	0.000
8	B	290	GLU	-1	-0.971	-0.993	8.683	-0.111	-0.111	0.000	0.000	0.000	0.000
9	B	291	ASN	0	-0.039	-0.030	10.513	-0.114	-0.114	0.000	0.000	0.000	0.000
10	B	292	PHE	0	-0.006	-0.003	11.743	0.022	0.022	0.000	0.000	0.000	0.000
11	B	293	GLN	0	-0.006	0.003	12.753	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	294	LYS	1	0.919	0.935	14.479	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	295	PHE	0	0.071	0.048	15.291	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	296	VAL	0	0.043	0.035	16.569	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	297	LYS	1	0.905	0.955	18.228	0.153	0.153	0.000	0.000	0.000	0.000
16	B	298	GLU	-1	-0.887	-0.919	21.077	0.009	0.009	0.000	0.000	0.000	0.000
17	B	299	GLN	0	0.053	-0.007	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	300	LYS	1	0.890	0.950	22.989	0.158	0.158	0.000	0.000	0.000	0.000
19	B	301	GLN	0	-0.052	-0.030	24.669	0.008	0.008	0.000	0.000	0.000	0.000
20	B	302	VAL	0	0.075	0.053	26.780	0.004	0.004	0.000	0.000	0.000	0.000
21	B	303	GLN	0	-0.024	-0.004	27.867	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	304	GLU	-1	-0.888	-0.924	28.686	-0.128	-0.128	0.000	0.000	0.000	0.000
23	B	305	GLU	-1	-0.992	-1.000	30.533	-0.030	-0.030	0.000	0.000	0.000	0.000
24	B	306	ILE	0	-0.040	-0.029	31.422	0.005	0.005	0.000	0.000	0.000	0.000
25	B	307	SER	0	-0.059	-0.060	32.498	0.001	0.001	0.000	0.000	0.000	0.000
26	B	308	ARG	1	0.906	0.968	32.447	0.079	0.079	0.000	0.000	0.000	0.000
27	B	309	MET	0	-0.039	0.005	37.052	0.005	0.005	0.000	0.000	0.000	0.000
28	B	310	SER	0	0.021	0.008	39.554	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	311	SER	0	0.037	0.009	42.856	0.003	0.003	0.000	0.000	0.000	0.000
30	B	312	LYS	1	0.965	0.976	45.786	0.036	0.036	0.000	0.000	0.000	0.000
31	B	313	ALA	0	0.028	0.005	47.893	0.001	0.001	0.000	0.000	0.000	0.000
32	B	314	MET	0	0.044	0.015	44.815	0.001	0.001	0.000	0.000	0.000	0.000
33	B	315	LEU	0	-0.004	-0.008	48.879	0.001	0.001	0.000	0.000	0.000	0.000
34	B	316	LYS	1	0.991	1.009	51.758	0.025	0.025	0.000	0.000	0.000	0.000
35	B	317	VAL	0	0.037	0.032	52.194	0.001	0.001	0.000	0.000	0.000	0.000
36	B	318	GLN	0	-0.036	-0.021	52.908	0.000	0.000	0.000	0.000	0.000	0.000
37	B	319	GLU	-1	-0.955	-0.983	55.323	-0.023	-0.023	0.000	0.000	0.000	0.000
38	B	320	ASP	-1	-0.866	-0.945	57.735	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	321	ILE	0	-0.035	-0.011	56.311	0.001	0.001	0.000	0.000	0.000	0.000
40	B	322	LYS	1	0.904	0.943	57.169	0.014	0.014	0.000	0.000	0.000	0.000
41	B	323	ALA	0	0.022	0.023	61.985	0.000	0.000	0.000	0.000	0.000	0.000
42	B	324	LEU	0	0.034	0.006	61.855	0.001	0.001	0.000	0.000	0.000	0.000
43	B	325	LYS	1	0.955	0.981	62.116	0.002	0.002	0.000	0.000	0.000	0.000
44	B	326	GLN	0	0.039	0.051	66.056	0.001	0.001	0.000	0.000	0.000	0.000
45	B	327	LEU	0	0.002	-0.007	67.699	0.000	0.000	0.000	0.000	0.000	0.000
46	B	328	LEU	0	0.014	0.004	67.851	0.001	0.001	0.000	0.000	0.000	0.000
47	B	329	SER	0	-0.014	-0.022	69.465	0.001	0.001	0.000	0.000	0.000	0.000
48	B	330	VAL	0	-0.008	0.006	72.001	0.000	0.000	0.000	0.000	0.000	0.000
49	B	331	ALA	0	-0.008	0.000	73.573	0.000	0.000	0.000	0.000	0.000	0.000
50	B	332	SER	0	-0.020	-0.010	73.686	0.001	0.001	0.000	0.000	0.000	0.000
51	B	333	SER	0	0.009	-0.009	75.723	0.000	0.000	0.000	0.000	0.000	0.000
52	B	334	GLY	0	-0.054	-0.045	77.914	0.000	0.000	0.000	0.000	0.000	0.000
53	B	335	LEU	0	-0.024	0.001	77.202	0.000	0.000	0.000	0.000	0.000	0.000
54	B	336	GLN	0	0.050	0.013	79.430	0.000	0.000	0.000	0.000	0.000	0.000
55	B	337	ARG	1	0.947	0.982	79.469	0.005	0.005	0.000	0.000	0.000	0.000
56	B	338	ASN	0	-0.016	-0.016	82.549	0.001	0.001	0.000	0.000	0.000	0.000
57	B	339	ALA	0	0.053	0.032	83.299	0.000	0.000	0.000	0.000	0.000	0.000
58	B	340	LEU	0	0.003	0.001	85.319	0.000	0.000	0.000	0.000	0.000	0.000
59	B	341	ALA	0	-0.032	-0.012	87.971	0.000	0.000	0.000	0.000	0.000	0.000
60	B	342	ILE	0	0.001	0.003	85.943	0.000	0.000	0.000	0.000	0.000	0.000
61	B	343	ASP	-1	-0.936	-0.965	89.294	0.004	0.004	0.000	0.000	0.000	0.000
62	B	344	LYS	1	0.932	0.968	91.024	0.001	0.001	0.000	0.000	0.000	0.000
63	B	345	LEU	0	0.042	0.024	92.295	0.000	0.000	0.000	0.000	0.000	0.000
64	B	346	LYS	1	0.945	0.977	90.162	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	347	ILE	0	-0.009	-0.006	94.365	0.000	0.000	0.000	0.000	0.000	0.000
66	B	348	GLU	-1	-0.874	-0.937	96.941	0.000	0.000	0.000	0.000	0.000	0.000
67	B	349	THR	0	-0.027	-0.015	97.145	0.000	0.000	0.000	0.000	0.000	0.000
68	B	350	ALA	0	-0.035	-0.016	98.346	0.000	0.000	0.000	0.000	0.000	0.000
69	B	351	GLU	-1	-0.891	-0.948	100.263	0.003	0.003	0.000	0.000	0.000	0.000
70	B	352	GLU	-1	-0.891	-0.947	102.595	0.001	0.001	0.000	0.000	0.000	0.000
71	B	353	LEU	0	-0.049	-0.028	101.064	0.000	0.000	0.000	0.000	0.000	0.000
72	B	354	LYS	1	0.898	0.935	102.934	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	355	ASN	0	0.029	0.016	106.525	0.000	0.000	0.000	0.000	0.000	0.000
74	B	356	ALA	0	-0.016	-0.001	107.601	0.000	0.000	0.000	0.000	0.000	0.000
75	B	357	GLU	-1	-0.956	-0.983	105.946	0.004	0.004	0.000	0.000	0.000	0.000
76	B	358	ILE	0	0.018	0.019	110.159	0.000	0.000	0.000	0.000	0.000	0.000
77	B	359	ALA	0	0.011	0.014	112.673	0.000	0.000	0.000	0.000	0.000	0.000
78	B	360	LEU	0	-0.021	-0.018	111.174	0.000	0.000	0.000	0.000	0.000	0.000
79	B	361	ARG	1	0.926	0.956	114.232	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	362	THR	0	0.010	0.003	115.921	0.000	0.000	0.000	0.000	0.000	0.000
81	B	363	GLN	0	-0.016	-0.003	117.391	0.000	0.000	0.000	0.000	0.000	0.000
82	B	364	LYS	1	0.891	0.947	113.249	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	365	THR	0	-0.048	-0.005	119.551	0.000	0.000	0.000	0.000	0.000	0.000
84	B	366	PRO	0	0.036	0.021	121.965	0.000	0.000	0.000	0.000	0.000	0.000
85	B	367	PRO	0	0.040	-0.008	125.621	0.000	0.000	0.000	0.000	0.000	0.000
86	B	368	GLY	0	-0.021	-0.011	128.246	0.000	0.000	0.000	0.000	0.000	0.000
87	B	369	LEU	0	0.011	0.002	124.382	0.000	0.000	0.000	0.000	0.000	0.000
88	B	370	GLN	0	0.004	-0.001	121.984	0.000	0.000	0.000	0.000	0.000	0.000
89	B	371	HIS	0	-0.052	-0.005	124.384	0.000	0.000	0.000	0.000	0.000	0.000
90	B	372	GLU	-1	-0.906	-0.954	123.366	0.004	0.004	0.000	0.000	0.000	0.000
91	B	373	ASN	0	-0.098	-0.047	118.993	0.000	0.000	0.000	0.000	0.000	0.000
92	B	374	THR	0	0.051	0.011	118.299	0.000	0.000	0.000	0.000	0.000	0.000
93	B	375	ALA	0	0.015	0.022	114.615	0.000	0.000	0.000	0.000	0.000	0.000
94	B	376	PRO	0	-0.011	-0.018	115.570	0.000	0.000	0.000	0.000	0.000	0.000
95	B	377	ALA	0	0.005	0.005	116.988	0.000	0.000	0.000	0.000	0.000	0.000
96	B	378	ASP	-1	-0.868	-0.929	113.988	0.002	0.002	0.000	0.000	0.000	0.000
97	B	379	TYR	0	-0.046	0.000	109.763	0.000	0.000	0.000	0.000	0.000	0.000
98	B	380	PHE	0	0.008	-0.009	112.942	0.000	0.000	0.000	0.000	0.000	0.000
99	B	381	HIS	0	-0.002	0.006	114.179	0.000	0.000	0.000	0.000	0.000	0.000
100	B	382	THR	0	-0.015	-0.035	109.137	0.000	0.000	0.000	0.000	0.000	0.000
101	B	383	LEU	0	-0.024	-0.004	110.274	0.000	0.000	0.000	0.000	0.000	0.000
102	B	384	VAL	0	-0.004	-0.010	111.051	0.000	0.000	0.000	0.000	0.000	0.000
103	B	385	GLN	0	0.038	0.034	109.471	0.000	0.000	0.000	0.000	0.000	0.000
104	B	386	GLN	0	-0.048	-0.018	105.938	0.000	0.000	0.000	0.000	0.000	0.000
105	B	387	PHE	0	-0.014	-0.012	107.382	0.000	0.000	0.000	0.000	0.000	0.000
106	B	388	GLU	-1	-0.961	-0.988	108.925	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	389	VAL	0	0.010	0.005	104.374	0.000	0.000	0.000	0.000	0.000	0.000
108	B	390	GLN	0	0.012	0.007	103.963	0.000	0.000	0.000	0.000	0.000	0.000
109	B	391	LEU	0	-0.015	-0.009	104.429	0.000	0.000	0.000	0.000	0.000	0.000
110	B	392	GLN	0	-0.010	-0.002	105.405	0.000	0.000	0.000	0.000	0.000	0.000
111	B	393	GLN	0	0.002	0.008	100.708	0.000	0.000	0.000	0.000	0.000	0.000
112	B	394	TYR	0	-0.013	-0.001	100.724	0.000	0.000	0.000	0.000	0.000	0.000
113	B	395	ARG	1	0.966	0.972	101.998	0.004	0.004	0.000	0.000	0.000	0.000
114	B	396	GLN	0	0.011	0.008	99.754	0.000	0.000	0.000	0.000	0.000	0.000
115	B	397	GLN	0	-0.023	-0.022	96.697	0.000	0.000	0.000	0.000	0.000	0.000
116	B	398	ILE	0	-0.050	-0.016	97.634	0.000	0.000	0.000	0.000	0.000	0.000
117	B	399	GLU	-1	-0.913	-0.953	98.965	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	400	GLU	-1	-0.984	-0.981	94.505	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	401	LEU	0	-0.036	-0.025	93.345	0.000	0.000	0.000	0.000	0.000	0.000
120	B	402	GLU	-1	-0.931	-0.966	95.131	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	403	ASN	0	-0.027	-0.032	94.653	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	404	HIS	0	-0.111	-0.046	87.759	0.000	0.000	0.000	0.000	0.000	0.000
123	B	405	LEU	0	-0.042	-0.018	90.669	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	406	ALA	0	-0.055	-0.005	91.143	-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)