FMO DATABASE

FMODB ID: LZ5G9

Calculation Name: 4W2Q-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: 4W2Q

Chain ID: B

ChEMBL ID:
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UniProt ID: P27588

Base Structure: X-ray

Registration Date: 2023-09-20

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-399147.112406
FMO2-HF: Nuclear repulsion	372188.988696
FMO2-HF: Total energy	-26958.12371
FMO2-MP2: Total energy	-27036.868331

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:629:GLY)

Summations of interaction energy for fragment #1(B:629:GLY)

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.
-0.536	0.248	-0.013	-0.473	-0.299	0.001

Interaction energy analysis for fragmet #1(B:629:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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	631	SER	0	-0.016	-0.013	3.803	-0.835	-0.051	-0.013	-0.473	-0.299	0.001
4	B	632	TRP	0	0.023	0.020	7.011	0.221	0.221	0.000	0.000	0.000	0.000
5	B	633	PRO	0	-0.001	-0.002	10.750	0.006	0.006	0.000	0.000	0.000	0.000
6	B	634	GLN	0	-0.009	-0.009	9.864	0.038	0.038	0.000	0.000	0.000	0.000
7	B	635	ARG	1	0.962	0.978	11.346	0.061	0.061	0.000	0.000	0.000	0.000
8	B	636	VAL	0	0.013	0.015	12.654	0.032	0.032	0.000	0.000	0.000	0.000
9	B	637	VAL	0	0.030	0.007	15.313	0.002	0.002	0.000	0.000	0.000	0.000
10	B	638	THR	0	-0.015	0.010	17.451	0.019	0.019	0.000	0.000	0.000	0.000
11	B	639	LYS	1	0.977	0.972	20.191	-0.064	-0.064	0.000	0.000	0.000	0.000
12	B	640	LYS	1	0.943	0.974	22.178	-0.041	-0.041	0.000	0.000	0.000	0.000
13	B	641	GLY	0	0.027	0.028	21.548	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	642	ARG	1	0.775	0.869	22.342	-0.056	-0.056	0.000	0.000	0.000	0.000
15	B	643	THR	0	0.032	0.004	18.796	0.012	0.012	0.000	0.000	0.000	0.000
16	B	644	PHE	0	-0.006	-0.003	18.370	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	645	LEU	0	-0.076	-0.044	14.280	0.008	0.008	0.000	0.000	0.000	0.000
18	B	646	TYR	0	0.016	0.026	14.921	0.018	0.018	0.000	0.000	0.000	0.000
19	B	647	PRO	0	0.030	-0.002	14.934	-0.055	-0.055	0.000	0.000	0.000	0.000
20	B	648	ASN	0	0.068	0.011	17.764	0.006	0.006	0.000	0.000	0.000	0.000
21	B	649	ASP	-1	-0.775	-0.885	19.823	-0.059	-0.059	0.000	0.000	0.000	0.000
22	B	650	LEU	0	-0.048	-0.025	21.098	0.015	0.015	0.000	0.000	0.000	0.000
23	B	651	LEU	0	-0.047	-0.020	21.184	0.000	0.000	0.000	0.000	0.000	0.000
24	B	652	GLN	0	-0.027	0.001	23.551	0.005	0.005	0.000	0.000	0.000	0.000
25	B	653	THR	0	0.032	0.003	27.266	0.003	0.003	0.000	0.000	0.000	0.000
26	B	654	ASN	0	0.029	0.023	29.594	0.007	0.007	0.000	0.000	0.000	0.000
27	B	655	PRO	0	0.018	0.014	27.934	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	656	PRO	0	-0.008	-0.014	23.530	0.004	0.004	0.000	0.000	0.000	0.000
29	B	657	GLU	-1	-0.881	-0.938	25.625	0.013	0.013	0.000	0.000	0.000	0.000
30	B	658	SER	0	-0.028	-0.016	23.228	0.005	0.005	0.000	0.000	0.000	0.000
31	B	659	LEU	0	-0.010	-0.008	24.371	0.006	0.006	0.000	0.000	0.000	0.000
32	B	660	ILE	0	0.010	0.015	27.938	0.003	0.003	0.000	0.000	0.000	0.000
33	B	661	THR	0	0.036	0.012	29.059	0.002	0.002	0.000	0.000	0.000	0.000
34	B	662	ALA	0	-0.021	-0.010	28.366	0.004	0.004	0.000	0.000	0.000	0.000
35	B	663	LEU	0	-0.018	-0.012	30.461	0.002	0.002	0.000	0.000	0.000	0.000
36	B	664	VAL	0	-0.024	-0.007	33.497	0.000	0.000	0.000	0.000	0.000	0.000
37	B	665	GLU	-1	-0.931	-0.970	32.890	0.036	0.036	0.000	0.000	0.000	0.000
38	B	666	GLU	-1	-0.894	-0.913	29.411	0.062	0.062	0.000	0.000	0.000	0.000
39	B	667	TYR	0	-0.083	-0.056	30.462	0.001	0.001	0.000	0.000	0.000	0.000
40	B	668	GLN	0	-0.014	0.011	35.744	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	669	ASN	0	0.014	0.011	37.429	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	670	PRO	0	0.033	-0.007	37.931	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	671	VAL	0	0.013	0.010	39.196	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	672	SER	0	0.065	0.030	35.984	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	673	ALA	0	0.006	0.018	34.845	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	674	LYS	1	0.881	0.953	35.861	0.000	0.000	0.000	0.000	0.000	0.000
47	B	675	GLU	-1	-0.885	-0.940	38.425	-0.010	-0.010	0.000	0.000	0.000	0.000
48	B	676	LEU	0	-0.001	0.006	30.214	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	677	GLN	0	-0.098	-0.095	33.543	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	678	ALA	0	-0.038	-0.002	34.926	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	679	ASP	-1	-0.827	-0.918	35.700	-0.029	-0.029	0.000	0.000	0.000	0.000
52	B	680	TRP	0	-0.047	-0.029	26.224	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	681	PRO	0	-0.064	-0.041	32.241	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	682	ASP	-1	-0.907	-0.951	33.643	-0.053	-0.053	0.000	0.000	0.000	0.000
55	B	683	MET	0	-0.099	-0.012	30.207	0.001	0.001	0.000	0.000	0.000	0.000
56	B	684	SER	0	0.017	0.014	30.179	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	685	PHE	0	0.009	-0.019	20.566	0.000	0.000	0.000	0.000	0.000	0.000
58	B	686	ASP	-1	-0.886	-0.943	25.826	-0.095	-0.095	0.000	0.000	0.000	0.000
59	B	687	GLU	-1	-0.863	-0.939	26.936	-0.044	-0.044	0.000	0.000	0.000	0.000
60	B	688	ARG	1	0.856	0.937	26.314	0.083	0.083	0.000	0.000	0.000	0.000
61	B	689	ARG	1	0.902	0.961	17.956	0.120	0.120	0.000	0.000	0.000	0.000
62	B	690	HIS	0	-0.008	0.000	24.324	0.011	0.011	0.000	0.000	0.000	0.000
63	B	691	VAL	0	0.045	0.023	26.755	0.013	0.013	0.000	0.000	0.000	0.000
64	B	692	ALA	0	0.001	-0.007	23.145	0.011	0.011	0.000	0.000	0.000	0.000
65	B	693	MET	0	-0.107	-0.062	18.662	0.009	0.009	0.000	0.000	0.000	0.000
66	B	694	ASN	0	-0.094	-0.052	23.303	0.025	0.025	0.000	0.000	0.000	0.000
67	B	695	LEU	0	0.001	0.019	26.472	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:629:GLY)