FMO DATABASE

FMODB ID: K36L3

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	OptAll
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	-708209.23916
FMO2-HF: Nuclear repulsion	658307.26728
FMO2-HF: Total energy	-49901.971879
FMO2-MP2: Total energy	-50048.041626

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.
-3.966	-1.868	3.193	-2.412	-2.879	-0.002

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 : 0.027 / q_NPA : -0.014

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	0.062	0.035	3.882	-2.942	-1.411	-0.012	-0.649	-0.869	0.000
4	B	286	CYS	0	-0.047	-0.019	2.247	-0.691	-0.336	3.204	-1.750	-1.809	-0.002
5	B	287	GLN	0	0.088	0.033	3.930	-1.361	-1.149	0.001	-0.013	-0.201	0.000
6	B	288	ASP	-1	-0.842	-0.898	6.714	0.738	0.738	0.000	0.000	0.000	0.000
7	B	289	VAL	0	-0.005	0.000	6.596	-0.095	-0.095	0.000	0.000	0.000	0.000
8	B	290	GLU	-1	-0.851	-0.917	8.890	-0.238	-0.238	0.000	0.000	0.000	0.000
9	B	291	ASN	0	-0.052	-0.036	11.210	-0.074	-0.074	0.000	0.000	0.000	0.000
10	B	292	PHE	0	0.011	0.016	12.341	0.038	0.038	0.000	0.000	0.000	0.000
11	B	293	GLN	0	0.031	-0.003	12.799	0.046	0.046	0.000	0.000	0.000	0.000
12	B	294	LYS	1	0.797	0.894	14.709	0.162	0.162	0.000	0.000	0.000	0.000
13	B	295	PHE	0	0.068	0.036	16.298	0.000	0.000	0.000	0.000	0.000	0.000
14	B	296	VAL	0	0.026	0.018	16.943	0.005	0.005	0.000	0.000	0.000	0.000
15	B	297	LYS	1	0.837	0.906	17.509	0.363	0.363	0.000	0.000	0.000	0.000
16	B	298	GLU	-1	-0.848	-0.907	21.170	-0.092	-0.092	0.000	0.000	0.000	0.000
17	B	299	GLN	0	-0.015	-0.022	21.931	0.015	0.015	0.000	0.000	0.000	0.000
18	B	300	LYS	1	0.817	0.898	23.406	0.210	0.210	0.000	0.000	0.000	0.000
19	B	301	GLN	0	-0.046	-0.036	24.645	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	302	VAL	0	0.077	0.032	27.074	0.010	0.010	0.000	0.000	0.000	0.000
21	B	303	GLN	0	0.030	0.032	28.039	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	304	GLU	-1	-0.892	-0.921	28.838	-0.176	-0.176	0.000	0.000	0.000	0.000
23	B	305	GLU	-1	-0.953	-0.976	31.146	-0.086	-0.086	0.000	0.000	0.000	0.000
24	B	306	ILE	0	-0.010	-0.015	32.195	0.007	0.007	0.000	0.000	0.000	0.000
25	B	307	SER	0	-0.070	-0.050	32.957	0.003	0.003	0.000	0.000	0.000	0.000
26	B	308	ARG	1	0.870	0.946	31.214	0.136	0.136	0.000	0.000	0.000	0.000
27	B	309	MET	0	-0.023	0.014	37.370	0.008	0.008	0.000	0.000	0.000	0.000
28	B	310	SER	0	0.004	-0.019	39.801	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	311	SER	0	0.020	0.015	43.182	0.003	0.003	0.000	0.000	0.000	0.000
30	B	312	LYS	1	0.822	0.891	46.126	0.051	0.051	0.000	0.000	0.000	0.000
31	B	313	ALA	0	0.033	0.013	47.824	0.002	0.002	0.000	0.000	0.000	0.000
32	B	314	MET	0	0.044	0.016	45.587	0.003	0.003	0.000	0.000	0.000	0.000
33	B	315	LEU	0	-0.023	-0.017	49.674	0.003	0.003	0.000	0.000	0.000	0.000
34	B	316	LYS	1	0.975	0.999	52.173	0.045	0.045	0.000	0.000	0.000	0.000
35	B	317	VAL	0	0.067	0.048	52.731	0.002	0.002	0.000	0.000	0.000	0.000
36	B	318	GLN	0	0.013	0.010	53.004	0.002	0.002	0.000	0.000	0.000	0.000
37	B	319	GLU	-1	-0.836	-0.912	55.063	-0.041	-0.041	0.000	0.000	0.000	0.000
38	B	320	ASP	-1	-0.855	-0.935	57.390	-0.030	-0.030	0.000	0.000	0.000	0.000
39	B	321	ILE	0	-0.019	-0.013	56.749	0.002	0.002	0.000	0.000	0.000	0.000
40	B	322	LYS	1	0.857	0.927	57.354	0.032	0.032	0.000	0.000	0.000	0.000
41	B	323	ALA	0	0.026	0.017	62.320	0.001	0.001	0.000	0.000	0.000	0.000
42	B	324	LEU	0	0.018	-0.002	61.706	0.001	0.001	0.000	0.000	0.000	0.000
43	B	325	LYS	1	0.969	0.988	61.551	0.017	0.017	0.000	0.000	0.000	0.000
44	B	326	GLN	0	0.030	0.043	66.232	0.001	0.001	0.000	0.000	0.000	0.000
45	B	327	LEU	0	0.004	-0.005	67.268	0.001	0.001	0.000	0.000	0.000	0.000
46	B	328	LEU	0	0.024	0.011	67.971	0.001	0.001	0.000	0.000	0.000	0.000
47	B	329	SER	0	-0.001	0.004	69.637	0.001	0.001	0.000	0.000	0.000	0.000
48	B	330	VAL	0	-0.014	0.001	72.155	0.001	0.001	0.000	0.000	0.000	0.000
49	B	331	ALA	0	0.000	0.009	73.609	0.001	0.001	0.000	0.000	0.000	0.000
50	B	332	SER	0	-0.027	-0.029	73.528	0.001	0.001	0.000	0.000	0.000	0.000
51	B	333	SER	0	0.037	0.002	75.828	0.001	0.001	0.000	0.000	0.000	0.000
52	B	334	GLY	0	-0.056	-0.015	78.114	0.000	0.000	0.000	0.000	0.000	0.000
53	B	335	LEU	0	0.002	0.002	77.806	0.000	0.000	0.000	0.000	0.000	0.000
54	B	336	GLN	0	0.001	-0.001	79.764	0.001	0.001	0.000	0.000	0.000	0.000
55	B	337	ARG	1	0.911	0.946	79.926	0.013	0.013	0.000	0.000	0.000	0.000
56	B	338	ASN	0	0.002	-0.006	82.568	0.001	0.001	0.000	0.000	0.000	0.000
57	B	339	ALA	0	0.049	0.023	83.629	0.000	0.000	0.000	0.000	0.000	0.000
58	B	340	LEU	0	0.011	0.008	85.689	0.001	0.001	0.000	0.000	0.000	0.000
59	B	341	ALA	0	-0.005	0.003	88.360	0.000	0.000	0.000	0.000	0.000	0.000
60	B	342	ILE	0	0.002	0.000	86.257	0.000	0.000	0.000	0.000	0.000	0.000
61	B	343	ASP	-1	-0.826	-0.900	89.267	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	344	LYS	1	0.842	0.899	91.159	0.007	0.007	0.000	0.000	0.000	0.000
63	B	345	LEU	0	0.038	0.026	93.158	0.000	0.000	0.000	0.000	0.000	0.000
64	B	346	LYS	1	0.786	0.889	90.991	0.003	0.003	0.000	0.000	0.000	0.000
65	B	347	ILE	0	-0.007	-0.004	94.439	0.000	0.000	0.000	0.000	0.000	0.000
66	B	348	GLU	-1	-0.775	-0.874	97.366	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	349	THR	0	-0.040	-0.032	97.536	0.000	0.000	0.000	0.000	0.000	0.000
68	B	350	ALA	0	-0.020	-0.011	98.953	0.000	0.000	0.000	0.000	0.000	0.000
69	B	351	GLU	-1	-0.835	-0.898	100.825	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	352	GLU	-1	-0.848	-0.915	103.243	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	353	LEU	0	-0.045	-0.016	101.868	0.000	0.000	0.000	0.000	0.000	0.000
72	B	354	LYS	1	0.851	0.906	103.387	0.002	0.002	0.000	0.000	0.000	0.000
73	B	355	ASN	0	-0.016	-0.021	107.096	0.000	0.000	0.000	0.000	0.000	0.000
74	B	356	ALA	0	-0.009	0.000	107.845	0.000	0.000	0.000	0.000	0.000	0.000
75	B	357	GLU	-1	-0.952	-0.983	106.771	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	358	ILE	0	0.011	0.012	110.437	0.000	0.000	0.000	0.000	0.000	0.000
77	B	359	ALA	0	0.015	0.026	112.955	0.000	0.000	0.000	0.000	0.000	0.000
78	B	360	LEU	0	-0.012	-0.010	111.260	0.000	0.000	0.000	0.000	0.000	0.000
79	B	361	ARG	1	0.923	0.952	114.402	0.001	0.001	0.000	0.000	0.000	0.000
80	B	362	THR	0	0.025	0.015	116.126	0.000	0.000	0.000	0.000	0.000	0.000
81	B	363	GLN	0	-0.020	-0.005	117.741	0.000	0.000	0.000	0.000	0.000	0.000
82	B	364	LYS	1	0.893	0.946	113.412	0.001	0.001	0.000	0.000	0.000	0.000
83	B	365	THR	0	-0.036	-0.004	119.647	0.000	0.000	0.000	0.000	0.000	0.000
84	B	366	PRO	0	0.020	0.015	122.173	0.000	0.000	0.000	0.000	0.000	0.000
85	B	367	PRO	0	0.051	-0.009	125.902	0.000	0.000	0.000	0.000	0.000	0.000
86	B	368	GLY	0	-0.021	-0.009	128.395	0.000	0.000	0.000	0.000	0.000	0.000
87	B	369	LEU	0	0.012	0.012	124.619	0.000	0.000	0.000	0.000	0.000	0.000
88	B	370	GLN	0	-0.049	-0.032	122.171	0.000	0.000	0.000	0.000	0.000	0.000
89	B	371	HIS	0	-0.061	-0.021	124.593	0.000	0.000	0.000	0.000	0.000	0.000
90	B	372	GLU	-1	-0.891	-0.948	123.380	0.000	0.000	0.000	0.000	0.000	0.000
91	B	373	ASN	0	-0.109	-0.057	119.045	0.000	0.000	0.000	0.000	0.000	0.000
92	B	374	THR	0	0.003	-0.018	118.162	0.000	0.000	0.000	0.000	0.000	0.000
93	B	375	ALA	0	0.030	0.028	114.864	0.000	0.000	0.000	0.000	0.000	0.000
94	B	376	PRO	0	-0.007	-0.011	115.639	0.000	0.000	0.000	0.000	0.000	0.000
95	B	377	ALA	0	0.004	0.009	117.086	0.000	0.000	0.000	0.000	0.000	0.000
96	B	378	ASP	-1	-0.825	-0.900	114.745	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	379	TYR	0	-0.023	0.004	109.998	0.000	0.000	0.000	0.000	0.000	0.000
98	B	380	PHE	0	-0.004	-0.019	113.290	0.000	0.000	0.000	0.000	0.000	0.000
99	B	381	HIS	0	-0.019	-0.005	114.267	0.000	0.000	0.000	0.000	0.000	0.000
100	B	382	THR	0	-0.032	-0.042	109.423	0.000	0.000	0.000	0.000	0.000	0.000
101	B	383	LEU	0	-0.024	-0.006	109.987	0.000	0.000	0.000	0.000	0.000	0.000
102	B	384	VAL	0	-0.008	0.001	111.381	0.000	0.000	0.000	0.000	0.000	0.000
103	B	385	GLN	0	0.066	0.042	110.199	0.000	0.000	0.000	0.000	0.000	0.000
104	B	386	GLN	0	-0.071	-0.034	106.257	0.000	0.000	0.000	0.000	0.000	0.000
105	B	387	PHE	0	-0.010	-0.016	107.761	0.000	0.000	0.000	0.000	0.000	0.000
106	B	388	GLU	-1	-0.926	-0.959	109.258	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	389	VAL	0	0.020	0.001	104.551	0.000	0.000	0.000	0.000	0.000	0.000
108	B	390	GLN	0	-0.039	-0.006	104.380	0.000	0.000	0.000	0.000	0.000	0.000
109	B	391	LEU	0	0.013	0.000	104.746	0.000	0.000	0.000	0.000	0.000	0.000
110	B	392	GLN	0	-0.046	-0.012	105.329	0.000	0.000	0.000	0.000	0.000	0.000
111	B	393	GLN	0	-0.006	-0.011	100.710	0.000	0.000	0.000	0.000	0.000	0.000
112	B	394	TYR	0	-0.001	0.001	101.324	0.000	0.000	0.000	0.000	0.000	0.000
113	B	395	ARG	1	0.817	0.885	102.314	0.009	0.009	0.000	0.000	0.000	0.000
114	B	396	GLN	0	0.032	0.015	100.322	0.000	0.000	0.000	0.000	0.000	0.000
115	B	397	GLN	0	0.034	0.013	96.616	0.000	0.000	0.000	0.000	0.000	0.000
116	B	398	ILE	0	-0.046	-0.011	97.937	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	399	GLU	-1	-0.782	-0.863	99.242	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	400	GLU	-1	-0.951	-0.974	95.030	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	401	LEU	0	-0.031	-0.016	93.773	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	402	GLU	-1	-0.942	-0.980	95.150	-0.013	-0.013	0.000	0.000	0.000	0.000
121	B	403	ASN	0	-0.088	-0.066	94.954	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	404	HIS	0	-0.103	-0.045	87.661	0.000	0.000	0.000	0.000	0.000	0.000
123	B	405	LEU	0	-0.042	-0.006	91.005	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	406	ALA	0	-0.051	-0.012	91.699	-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)