FMO DATABASE

FMODB ID: M3MJZ

Calculation Name: 5C3L-B-Xray323

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: 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	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-710425.296807
FMO2-HF: Nuclear repulsion	660354.04156
FMO2-HF: Total energy	-50071.255246
FMO2-MP2: Total energy	-50217.972518

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:282:ACE )

Summations of interaction energy for fragment #1(B:282: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.
0.77	2.362	0.005	-0.737	-0.86	-0.001

Interaction energy analysis for fragmet #1(B:282:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.001

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	284	LEU	0	-0.025	0.004	3.447	0.240	1.716	0.004	-0.688	-0.792	-0.001
4	B	285	LEU	0	0.072	0.036	5.474	0.109	0.109	0.000	0.000	0.000	0.000
5	B	286	CYS	0	-0.042	-0.007	4.298	0.339	0.455	0.001	-0.049	-0.068	0.000
6	B	287	GLN	0	0.087	0.029	6.367	-0.159	-0.159	0.000	0.000	0.000	0.000
7	B	288	ASP	-1	-0.889	-0.936	9.337	-0.235	-0.235	0.000	0.000	0.000	0.000
8	B	289	VAL	0	-0.022	-0.018	9.037	0.097	0.097	0.000	0.000	0.000	0.000
9	B	290	GLU	-1	-0.971	-0.993	11.742	-0.267	-0.267	0.000	0.000	0.000	0.000
10	B	291	ASN	0	-0.039	-0.029	13.624	0.053	0.053	0.000	0.000	0.000	0.000
11	B	292	PHE	0	-0.006	-0.003	14.120	0.049	0.049	0.000	0.000	0.000	0.000
12	B	293	GLN	0	-0.006	0.002	15.992	0.040	0.040	0.000	0.000	0.000	0.000
13	B	294	LYS	1	0.918	0.934	17.695	0.252	0.252	0.000	0.000	0.000	0.000
14	B	295	PHE	0	0.072	0.048	18.084	0.018	0.018	0.000	0.000	0.000	0.000
15	B	296	VAL	0	0.042	0.035	18.825	0.020	0.020	0.000	0.000	0.000	0.000
16	B	297	LYS	1	0.908	0.956	21.736	0.197	0.197	0.000	0.000	0.000	0.000
17	B	298	GLU	-1	-0.888	-0.919	24.242	-0.101	-0.101	0.000	0.000	0.000	0.000
18	B	299	GLN	0	0.053	-0.007	24.626	0.004	0.004	0.000	0.000	0.000	0.000
19	B	300	LYS	1	0.890	0.950	25.583	0.107	0.107	0.000	0.000	0.000	0.000
20	B	301	GLN	0	-0.050	-0.029	27.504	0.004	0.004	0.000	0.000	0.000	0.000
21	B	302	VAL	0	0.074	0.051	29.420	0.007	0.007	0.000	0.000	0.000	0.000
22	B	303	GLN	0	-0.024	-0.003	30.201	0.006	0.006	0.000	0.000	0.000	0.000
23	B	304	GLU	-1	-0.887	-0.923	31.396	-0.072	-0.072	0.000	0.000	0.000	0.000
24	B	305	GLU	-1	-0.991	-1.000	33.760	-0.065	-0.065	0.000	0.000	0.000	0.000
25	B	306	ILE	0	-0.041	-0.030	33.811	0.005	0.005	0.000	0.000	0.000	0.000
26	B	307	SER	0	-0.060	-0.060	34.868	0.004	0.004	0.000	0.000	0.000	0.000
27	B	308	ARG	1	0.907	0.969	35.845	0.069	0.069	0.000	0.000	0.000	0.000
28	B	309	MET	0	-0.040	0.005	39.687	0.003	0.003	0.000	0.000	0.000	0.000
29	B	310	SER	0	0.021	0.007	42.205	0.001	0.001	0.000	0.000	0.000	0.000
30	B	311	SER	0	0.036	0.008	45.321	0.000	0.000	0.000	0.000	0.000	0.000
31	B	312	LYS	1	0.965	0.977	48.112	0.027	0.027	0.000	0.000	0.000	0.000
32	B	313	ALA	0	0.029	0.005	50.502	0.001	0.001	0.000	0.000	0.000	0.000
33	B	314	MET	0	0.044	0.015	46.993	0.001	0.001	0.000	0.000	0.000	0.000
34	B	315	LEU	0	-0.004	-0.009	50.959	0.001	0.001	0.000	0.000	0.000	0.000
35	B	316	LYS	1	0.991	1.008	54.017	0.027	0.027	0.000	0.000	0.000	0.000
36	B	317	VAL	0	0.037	0.032	54.733	0.001	0.001	0.000	0.000	0.000	0.000
37	B	318	GLN	0	-0.034	-0.020	54.678	0.001	0.001	0.000	0.000	0.000	0.000
38	B	319	GLU	-1	-0.957	-0.983	57.478	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	320	ASP	-1	-0.864	-0.944	60.125	-0.019	-0.019	0.000	0.000	0.000	0.000
40	B	321	ILE	0	-0.039	-0.012	58.559	0.001	0.001	0.000	0.000	0.000	0.000
41	B	322	LYS	1	0.905	0.944	58.953	0.018	0.018	0.000	0.000	0.000	0.000
42	B	323	ALA	0	0.022	0.023	64.159	0.001	0.001	0.000	0.000	0.000	0.000
43	B	324	LEU	0	0.034	0.005	64.352	0.001	0.001	0.000	0.000	0.000	0.000
44	B	325	LYS	1	0.953	0.980	64.086	0.014	0.014	0.000	0.000	0.000	0.000
45	B	326	GLN	0	0.041	0.052	68.204	0.001	0.001	0.000	0.000	0.000	0.000
46	B	327	LEU	0	0.003	-0.007	70.244	0.001	0.001	0.000	0.000	0.000	0.000
47	B	328	LEU	0	0.013	0.004	70.099	0.000	0.000	0.000	0.000	0.000	0.000
48	B	329	SER	0	-0.015	-0.022	71.516	0.001	0.001	0.000	0.000	0.000	0.000
49	B	330	VAL	0	-0.008	0.006	74.100	0.001	0.001	0.000	0.000	0.000	0.000
50	B	331	ALA	0	-0.005	0.001	75.933	0.000	0.000	0.000	0.000	0.000	0.000
51	B	332	SER	0	-0.022	-0.011	75.873	0.000	0.000	0.000	0.000	0.000	0.000
52	B	333	SER	0	0.008	-0.010	77.800	0.000	0.000	0.000	0.000	0.000	0.000
53	B	334	GLY	0	-0.053	-0.045	79.986	0.000	0.000	0.000	0.000	0.000	0.000
54	B	335	LEU	0	-0.026	0.001	79.537	0.000	0.000	0.000	0.000	0.000	0.000
55	B	336	GLN	0	0.049	0.013	81.482	0.000	0.000	0.000	0.000	0.000	0.000
56	B	337	ARG	1	0.950	0.983	81.588	0.009	0.009	0.000	0.000	0.000	0.000
57	B	338	ASN	0	-0.016	-0.016	84.963	0.000	0.000	0.000	0.000	0.000	0.000
58	B	339	ALA	0	0.053	0.031	85.530	0.000	0.000	0.000	0.000	0.000	0.000
59	B	340	LEU	0	0.002	0.001	87.547	0.000	0.000	0.000	0.000	0.000	0.000
60	B	341	ALA	0	-0.030	-0.011	90.086	0.000	0.000	0.000	0.000	0.000	0.000
61	B	342	ILE	0	-0.001	0.002	88.346	0.000	0.000	0.000	0.000	0.000	0.000
62	B	343	ASP	-1	-0.935	-0.966	91.436	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	344	LYS	1	0.932	0.969	93.217	0.007	0.007	0.000	0.000	0.000	0.000
64	B	345	LEU	0	0.043	0.024	94.766	0.000	0.000	0.000	0.000	0.000	0.000
65	B	346	LYS	1	0.944	0.976	92.329	0.007	0.007	0.000	0.000	0.000	0.000
66	B	347	ILE	0	-0.010	-0.006	96.397	0.000	0.000	0.000	0.000	0.000	0.000
67	B	348	GLU	-1	-0.872	-0.936	99.119	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	349	THR	0	-0.029	-0.015	99.544	0.000	0.000	0.000	0.000	0.000	0.000
69	B	350	ALA	0	-0.034	-0.016	100.573	0.000	0.000	0.000	0.000	0.000	0.000
70	B	351	GLU	-1	-0.891	-0.949	102.518	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	352	GLU	-1	-0.893	-0.948	104.891	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	353	LEU	0	-0.049	-0.028	103.448	0.000	0.000	0.000	0.000	0.000	0.000
73	B	354	LYS	1	0.899	0.936	105.021	0.005	0.005	0.000	0.000	0.000	0.000
74	B	355	ASN	0	0.030	0.016	108.757	0.000	0.000	0.000	0.000	0.000	0.000
75	B	356	ALA	0	-0.016	-0.002	110.014	0.000	0.000	0.000	0.000	0.000	0.000
76	B	357	GLU	-1	-0.955	-0.983	108.225	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	358	ILE	0	0.020	0.019	112.472	0.000	0.000	0.000	0.000	0.000	0.000
78	B	359	ALA	0	0.009	0.015	115.018	0.000	0.000	0.000	0.000	0.000	0.000
79	B	360	LEU	0	-0.021	-0.018	113.586	0.000	0.000	0.000	0.000	0.000	0.000
80	B	361	ARG	1	0.927	0.956	116.600	0.004	0.004	0.000	0.000	0.000	0.000
81	B	362	THR	0	0.010	0.003	118.200	0.000	0.000	0.000	0.000	0.000	0.000
82	B	363	GLN	0	-0.018	-0.004	119.960	0.000	0.000	0.000	0.000	0.000	0.000
83	B	364	LYS	1	0.890	0.946	115.582	0.004	0.004	0.000	0.000	0.000	0.000
84	B	365	THR	0	-0.048	-0.005	121.901	0.000	0.000	0.000	0.000	0.000	0.000
85	B	366	PRO	0	0.035	0.020	124.235	0.000	0.000	0.000	0.000	0.000	0.000
86	B	367	PRO	0	0.041	-0.008	127.917	0.000	0.000	0.000	0.000	0.000	0.000
87	B	368	GLY	0	-0.021	-0.010	130.539	0.000	0.000	0.000	0.000	0.000	0.000
88	B	369	LEU	0	0.011	0.002	126.483	0.000	0.000	0.000	0.000	0.000	0.000
89	B	370	GLN	0	0.002	-0.002	124.287	0.000	0.000	0.000	0.000	0.000	0.000
90	B	371	HIS	0	-0.048	-0.003	126.536	0.000	0.000	0.000	0.000	0.000	0.000
91	B	372	GLU	-1	-0.907	-0.954	125.367	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	373	ASN	0	-0.098	-0.048	121.154	0.000	0.000	0.000	0.000	0.000	0.000
93	B	374	THR	0	0.051	0.011	120.265	0.000	0.000	0.000	0.000	0.000	0.000
94	B	375	ALA	0	0.014	0.022	116.732	0.000	0.000	0.000	0.000	0.000	0.000
95	B	376	PRO	0	-0.010	-0.018	117.691	0.000	0.000	0.000	0.000	0.000	0.000
96	B	377	ALA	0	0.006	0.006	119.172	0.000	0.000	0.000	0.000	0.000	0.000
97	B	378	ASP	-1	-0.866	-0.929	115.991	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	379	TYR	0	-0.046	0.001	112.046	0.000	0.000	0.000	0.000	0.000	0.000
99	B	380	PHE	0	0.008	-0.009	115.067	0.000	0.000	0.000	0.000	0.000	0.000
100	B	381	HIS	0	-0.002	0.007	116.072	0.000	0.000	0.000	0.000	0.000	0.000
101	B	382	THR	0	-0.015	-0.035	111.163	0.000	0.000	0.000	0.000	0.000	0.000
102	B	383	LEU	0	-0.029	-0.006	112.470	0.000	0.000	0.000	0.000	0.000	0.000
103	B	384	VAL	0	-0.001	-0.009	113.116	0.000	0.000	0.000	0.000	0.000	0.000
104	B	385	GLN	0	0.037	0.034	111.332	0.000	0.000	0.000	0.000	0.000	0.000
105	B	386	GLN	0	-0.045	-0.017	107.962	0.000	0.000	0.000	0.000	0.000	0.000
106	B	387	PHE	0	-0.014	-0.012	109.364	0.000	0.000	0.000	0.000	0.000	0.000
107	B	388	GLU	-1	-0.962	-0.988	110.882	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	389	VAL	0	0.011	0.005	106.247	0.000	0.000	0.000	0.000	0.000	0.000
109	B	390	GLN	0	0.013	0.006	106.108	0.000	0.000	0.000	0.000	0.000	0.000
110	B	391	LEU	0	-0.017	-0.011	106.372	0.000	0.000	0.000	0.000	0.000	0.000
111	B	392	GLN	0	-0.010	-0.001	107.137	0.000	0.000	0.000	0.000	0.000	0.000
112	B	393	GLN	0	0.003	0.007	102.587	0.000	0.000	0.000	0.000	0.000	0.000
113	B	394	TYR	0	-0.014	-0.001	102.810	0.000	0.000	0.000	0.000	0.000	0.000
114	B	395	ARG	1	0.966	0.972	103.888	0.005	0.005	0.000	0.000	0.000	0.000
115	B	396	GLN	0	0.012	0.009	101.428	0.000	0.000	0.000	0.000	0.000	0.000
116	B	397	GLN	0	-0.025	-0.023	98.683	0.000	0.000	0.000	0.000	0.000	0.000
117	B	398	ILE	0	-0.050	-0.016	99.481	0.000	0.000	0.000	0.000	0.000	0.000
118	B	399	GLU	-1	-0.914	-0.953	100.767	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	400	GLU	-1	-0.983	-0.980	96.218	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	401	LEU	0	-0.038	-0.025	95.259	0.000	0.000	0.000	0.000	0.000	0.000
121	B	402	GLU	-1	-0.930	-0.966	96.954	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	403	ASN	0	-0.028	-0.033	96.164	0.000	0.000	0.000	0.000	0.000	0.000
123	B	404	HIS	0	-0.113	-0.046	89.612	0.000	0.000	0.000	0.000	0.000	0.000
124	B	405	LEU	0	-0.036	-0.019	92.405	0.000	0.000	0.000	0.000	0.000	0.000
125	B	406	ALA	0	-0.045	-0.002	94.101	0.000	0.000	0.000	0.000	0.000	0.000
126	B	407	NME	0	-0.017	-0.004	91.850	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:282:ACE )