FMO DATABASE

FMODB ID: LJM69

Calculation Name: 5C3L-A-Xray319

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: A

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	136
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-827938.266465
FMO2-HF: Nuclear repulsion	773423.738348
FMO2-HF: Total energy	-54514.528117
FMO2-MP2: Total energy	-54673.797162

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:316:ACE )

Summations of interaction energy for fragment #1(A:316: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.
2.085	2.813	-0.006	-0.328	-0.394	0

Interaction energy analysis for fragmet #1(A:316:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.027

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].
3	A	318	PRO	0	0.039	0.023	3.839	1.012	1.740	-0.006	-0.328	-0.394
4	A	319	VAL	0	0.005	-0.005	7.024	0.189	0.189	0.000	0.000	0.000
5	A	320	GLN	0	0.052	-0.001	7.787	0.111	0.111	0.000	0.000	0.000
6	A	321	ILE	0	0.067	0.058	5.371	0.054	0.054	0.000	0.000	0.000
7	A	322	LYS	1	0.998	0.982	8.941	0.411	0.411	0.000	0.000	0.000
8	A	323	GLN	0	-0.076	-0.031	11.878	0.022	0.022	0.000	0.000	0.000
9	A	324	LEU	0	-0.003	0.012	9.222	0.019	0.019	0.000	0.000	0.000
10	A	325	ILE	0	-0.065	-0.020	11.223	0.042	0.042	0.000	0.000	0.000
11	A	326	GLN	0	-0.009	-0.010	13.834	0.037	0.037	0.000	0.000	0.000
12	A	327	ASN	0	0.014	-0.001	17.116	-0.036	-0.036	0.000	0.000	0.000
13	A	328	PRO	0	0.025	0.018	18.319	-0.014	-0.014	0.000	0.000	0.000
14	A	329	LEU	0	0.049	0.023	15.727	-0.005	-0.005	0.000	0.000	0.000
15	A	330	SER	0	-0.051	-0.027	19.645	0.001	0.001	0.000	0.000	0.000
16	A	331	GLY	0	0.016	0.016	22.288	0.011	0.011	0.000	0.000	0.000
17	A	332	VAL	0	-0.076	-0.026	20.903	0.009	0.009	0.000	0.000	0.000
18	A	333	ASP	-1	-0.815	-0.930	23.862	-0.056	-0.056	0.000	0.000	0.000
19	A	334	PRO	0	0.013	-0.025	23.469	-0.003	-0.003	0.000	0.000	0.000
20	A	335	ILE	0	0.028	0.037	23.735	-0.002	-0.002	0.000	0.000	0.000
21	A	336	ILE	0	-0.011	-0.006	23.404	0.004	0.004	0.000	0.000	0.000
22	A	337	TRP	0	-0.047	-0.031	15.352	0.012	0.012	0.000	0.000	0.000
23	A	338	GLU	-1	-0.858	-0.955	19.317	-0.115	-0.115	0.000	0.000	0.000
24	A	339	GLN	0	-0.015	0.010	20.765	-0.001	-0.001	0.000	0.000	0.000
25	A	340	ALA	0	0.010	0.008	18.031	0.010	0.010	0.000	0.000	0.000
26	A	341	LYS	1	0.798	0.901	15.881	0.135	0.135	0.000	0.000	0.000
27	A	342	VAL	0	-0.023	-0.004	16.537	0.008	0.008	0.000	0.000	0.000
28	A	343	ASP	-1	-0.907	-0.942	19.239	0.018	0.018	0.000	0.000	0.000
29	A	344	ASN	0	-0.077	-0.039	12.845	0.032	0.032	0.000	0.000	0.000
30	A	345	PRO	0	-0.016	-0.003	14.882	0.006	0.006	0.000	0.000	0.000
31	A	346	ASP	-1	-0.829	-0.945	11.565	0.390	0.390	0.000	0.000	0.000
32	A	347	PRO	0	0.004	-0.001	10.855	0.042	0.042	0.000	0.000	0.000
33	A	348	GLU	-1	-1.008	-0.982	9.000	0.257	0.257	0.000	0.000	0.000
34	A	349	ARG	1	0.858	0.929	6.389	-0.391	-0.391	0.000	0.000	0.000
35	A	350	LEU	0	-0.039	-0.017	7.440	-0.005	-0.005	0.000	0.000	0.000
36	A	351	ILE	0	0.011	0.016	7.616	-0.085	-0.085	0.000	0.000	0.000
37	A	352	PRO	0	-0.011	0.007	10.270	0.040	0.040	0.000	0.000	0.000
38	A	353	VAL	0	0.006	-0.011	11.985	-0.039	-0.039	0.000	0.000	0.000
39	A	354	PRO	0	-0.024	0.004	14.683	0.026	0.026	0.000	0.000	0.000
40	A	355	MET	0	-0.015	-0.010	18.400	0.004	0.004	0.000	0.000	0.000
41	A	356	ILE	0	0.037	0.019	20.446	0.004	0.004	0.000	0.000	0.000
42	A	357	GLY	0	0.036	0.010	23.912	0.001	0.001	0.000	0.000	0.000
43	A	358	PHE	0	0.052	-0.002	25.655	0.003	0.003	0.000	0.000	0.000
44	A	359	LYS	1	0.972	1.003	23.824	0.008	0.008	0.000	0.000	0.000
45	A	360	GLU	-1	-0.780	-0.878	19.781	-0.012	-0.012	0.000	0.000	0.000
46	A	361	LEU	0	-0.002	-0.012	22.003	0.009	0.009	0.000	0.000	0.000
47	A	362	LEU	0	0.031	0.024	24.124	0.008	0.008	0.000	0.000	0.000
48	A	363	ARG	1	0.847	0.917	16.530	-0.006	-0.006	0.000	0.000	0.000
49	A	364	ARG	1	0.923	0.945	14.741	-0.020	-0.020	0.000	0.000	0.000
50	A	365	LEU	0	0.023	0.016	20.621	0.014	0.014	0.000	0.000	0.000
51	A	366	GLU	-1	-0.907	-0.957	23.636	0.039	0.039	0.000	0.000	0.000
52	A	367	VAL	0	-0.040	-0.016	17.034	0.007	0.007	0.000	0.000	0.000
53	A	368	GLN	0	-0.023	-0.017	20.122	0.012	0.012	0.000	0.000	0.000
54	A	369	ASP	-1	-0.816	-0.887	21.167	0.076	0.076	0.000	0.000	0.000
55	A	370	GLN	0	0.009	0.009	19.255	-0.009	-0.009	0.000	0.000	0.000
56	A	371	MET	0	-0.021	-0.018	16.263	0.003	0.003	0.000	0.000	0.000
57	A	372	THR	0	0.019	0.018	20.378	0.010	0.010	0.000	0.000	0.000
58	A	373	LYS	1	0.859	0.917	23.072	-0.069	-0.069	0.000	0.000	0.000
59	A	374	GLN	0	-0.033	-0.019	19.428	0.014	0.014	0.000	0.000	0.000
60	A	375	HIS	0	-0.059	-0.038	17.639	0.002	0.002	0.000	0.000	0.000
61	A	376	GLN	0	0.001	-0.007	22.521	0.003	0.003	0.000	0.000	0.000
62	A	377	SER	0	-0.001	0.009	25.175	-0.005	-0.005	0.000	0.000	0.000
63	A	378	ARG	1	0.949	0.968	17.120	-0.234	-0.234	0.000	0.000	0.000
64	A	379	LEU	0	-0.010	0.000	24.734	-0.002	-0.002	0.000	0.000	0.000
65	A	380	ASP	-1	-0.844	-0.906	26.962	0.080	0.080	0.000	0.000	0.000
66	A	381	ILE	0	0.001	0.003	26.054	-0.003	-0.003	0.000	0.000	0.000
67	A	382	ILE	0	-0.025	-0.024	23.835	-0.001	-0.001	0.000	0.000	0.000
68	A	383	SER	0	-0.010	-0.009	28.394	-0.005	-0.005	0.000	0.000	0.000
69	A	384	GLU	-1	-0.943	-0.965	31.555	0.067	0.067	0.000	0.000	0.000
70	A	385	ASP	-1	-0.935	-0.973	29.145	0.099	0.099	0.000	0.000	0.000
71	A	386	ILE	0	-0.065	-0.029	29.926	-0.001	-0.001	0.000	0.000	0.000
72	A	387	GLY	0	0.054	0.039	33.537	-0.005	-0.005	0.000	0.000	0.000
73	A	388	GLU	-1	-0.843	-0.917	34.887	0.060	0.060	0.000	0.000	0.000
74	A	389	LEU	0	0.042	0.021	32.221	-0.004	-0.004	0.000	0.000	0.000
75	A	390	GLN	0	0.005	-0.003	35.908	-0.005	-0.005	0.000	0.000	0.000
76	A	391	LYS	1	0.924	0.968	38.554	-0.060	-0.060	0.000	0.000	0.000
77	A	392	ASN	0	-0.105	-0.068	37.185	0.000	0.000	0.000	0.000	0.000
78	A	393	GLN	0	-0.006	0.002	38.600	-0.002	-0.002	0.000	0.000	0.000
79	A	394	THR	0	0.017	0.004	40.315	-0.003	-0.003	0.000	0.000	0.000
80	A	395	THR	0	-0.023	-0.014	43.248	-0.004	-0.004	0.000	0.000	0.000
81	A	396	THR	0	-0.045	-0.026	40.944	-0.002	-0.002	0.000	0.000	0.000
82	A	397	MET	0	-0.007	-0.013	43.323	-0.002	-0.002	0.000	0.000	0.000
83	A	398	ALA	0	0.009	0.021	45.571	-0.002	-0.002	0.000	0.000	0.000
84	A	399	LYS	1	0.950	0.964	45.034	-0.047	-0.047	0.000	0.000	0.000
85	A	400	ILE	0	0.014	0.019	43.771	-0.002	-0.002	0.000	0.000	0.000
86	A	401	GLY	0	0.010	0.006	48.145	-0.002	-0.002	0.000	0.000	0.000
87	A	402	GLN	0	-0.055	-0.036	51.365	-0.001	-0.001	0.000	0.000	0.000
88	A	403	TYR	0	0.018	0.006	47.738	-0.001	-0.001	0.000	0.000	0.000
89	A	404	LYS	1	0.990	0.999	48.989	-0.039	-0.039	0.000	0.000	0.000
90	A	405	ARG	1	0.988	1.000	53.160	-0.033	-0.033	0.000	0.000	0.000
91	A	406	LYS	1	0.837	0.901	55.331	-0.028	-0.028	0.000	0.000	0.000
92	A	407	LEU	0	0.018	0.019	52.769	-0.001	-0.001	0.000	0.000	0.000
93	A	408	MET	0	0.020	0.010	56.237	-0.001	-0.001	0.000	0.000	0.000
94	A	409	GLU	-1	-0.793	-0.883	58.713	0.024	0.024	0.000	0.000	0.000
95	A	410	LEU	0	-0.055	-0.049	57.019	-0.001	-0.001	0.000	0.000	0.000
96	A	411	SER	0	-0.012	0.003	58.785	-0.001	-0.001	0.000	0.000	0.000
97	A	412	HIS	0	0.059	0.030	60.665	0.000	0.000	0.000	0.000	0.000
98	A	413	ARG	1	0.912	0.951	62.937	-0.024	-0.024	0.000	0.000	0.000
99	A	414	VAL	0	0.004	0.002	61.421	-0.001	-0.001	0.000	0.000	0.000
100	A	415	LEU	0	0.037	0.024	64.566	-0.001	-0.001	0.000	0.000	0.000
101	A	416	GLN	0	-0.014	-0.016	66.359	-0.001	-0.001	0.000	0.000	0.000
102	A	417	VAL	0	-0.049	-0.017	67.510	-0.001	-0.001	0.000	0.000	0.000
103	A	418	LEU	0	0.029	0.016	64.628	-0.001	-0.001	0.000	0.000	0.000
104	A	419	ILE	0	0.037	0.027	69.164	-0.001	-0.001	0.000	0.000	0.000
105	A	420	LYS	1	0.924	0.959	72.007	-0.018	-0.018	0.000	0.000	0.000
106	A	421	GLN	0	-0.014	-0.017	69.080	0.000	0.000	0.000	0.000	0.000
107	A	422	GLU	-1	-0.824	-0.897	72.619	0.016	0.016	0.000	0.000	0.000
108	A	423	ILE	0	0.012	-0.008	74.542	0.000	0.000	0.000	0.000	0.000
109	A	424	GLN	0	-0.049	-0.019	76.150	0.000	0.000	0.000	0.000	0.000
110	A	425	ARG	1	0.842	0.926	72.974	-0.016	-0.016	0.000	0.000	0.000
111	A	426	LYS	1	0.924	0.985	76.223	-0.014	-0.014	0.000	0.000	0.000
112	A	427	SER	0	-0.038	-0.037	79.837	0.000	0.000	0.000	0.000	0.000
113	A	428	GLY	0	-0.033	-0.005	82.941	0.000	0.000	0.000	0.000	0.000
114	A	429	PHE	0	-0.036	-0.011	80.874	0.000	0.000	0.000	0.000	0.000
115	A	430	ALA	0	-0.006	-0.013	84.428	0.000	0.000	0.000	0.000	0.000
116	A	431	ILE	0	0.036	0.002	81.524	0.000	0.000	0.000	0.000	0.000
117	A	432	GLN	0	0.030	0.019	79.195	0.001	0.001	0.000	0.000	0.000
118	A	433	ALA	0	0.009	0.003	79.459	0.000	0.000	0.000	0.000	0.000
119	A	434	GLU	-1	-0.939	-0.978	73.606	0.015	0.015	0.000	0.000	0.000
120	A	435	GLU	-1	-0.886	-0.949	75.021	0.015	0.015	0.000	0.000	0.000
121	A	436	GLU	-1	-0.946	-0.975	76.874	0.014	0.014	0.000	0.000	0.000
122	A	437	GLN	0	-0.031	-0.028	74.381	0.000	0.000	0.000	0.000	0.000
123	A	438	LEU	0	0.011	0.018	70.584	0.000	0.000	0.000	0.000	0.000
124	A	439	ARG	1	0.977	1.002	73.800	-0.014	-0.014	0.000	0.000	0.000
125	A	440	VAL	0	0.069	0.046	75.421	0.000	0.000	0.000	0.000	0.000
126	A	441	GLN	0	0.004	-0.004	70.075	0.000	0.000	0.000	0.000	0.000
127	A	442	LEU	0	-0.074	-0.032	70.177	0.001	0.001	0.000	0.000	0.000
128	A	443	ASP	-1	-0.929	-0.976	72.567	0.015	0.015	0.000	0.000	0.000
129	A	444	THR	0	-0.082	-0.052	72.558	0.000	0.000	0.000	0.000	0.000
130	A	445	ILE	0	-0.001	0.011	67.404	0.000	0.000	0.000	0.000	0.000
131	A	446	GLN	0	-0.021	-0.018	70.251	0.001	0.001	0.000	0.000	0.000
132	A	447	SER	0	-0.001	-0.019	72.506	0.000	0.000	0.000	0.000	0.000
133	A	448	GLU	-1	-0.980	-0.969	68.562	0.018	0.018	0.000	0.000	0.000
134	A	449	LEU	0	-0.105	-0.032	67.986	0.001	0.001	0.000	0.000	0.000
135	A	450	ASN	0	-0.057	-0.025	69.858	0.000	0.000	0.000	0.000	0.000
136	A	451	NME	0	-0.007	-0.001	73.230	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:316:ACE )