FMO DATABASE

FMODB ID: 94572

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	OptHSide
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	-399719.435677
FMO2-HF: Nuclear repulsion	372761.059283
FMO2-HF: Total energy	-26958.376394
FMO2-MP2: Total energy	-27037.117089

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.
-0.432	1.249	-0.015	-1.054	-0.612	0.005

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 : 0.042 / q_NPA : 0.022

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	-0.023	-0.017	3.803	-1.054	0.627	-0.015	-1.054	-0.612	0.005
4	B	632	TRP	0	0.029	0.023	7.011	0.067	0.067	0.000	0.000	0.000	0.000
5	B	633	PRO	0	0.005	0.008	10.750	0.084	0.084	0.000	0.000	0.000	0.000
6	B	634	GLN	0	-0.018	-0.018	9.996	0.099	0.099	0.000	0.000	0.000	0.000
7	B	635	ARG	1	0.970	0.982	11.349	0.402	0.402	0.000	0.000	0.000	0.000
8	B	636	VAL	0	0.014	0.011	12.650	-0.075	-0.075	0.000	0.000	0.000	0.000
9	B	637	VAL	0	0.037	0.010	15.308	0.062	0.062	0.000	0.000	0.000	0.000
10	B	638	THR	0	-0.026	-0.001	17.447	-0.020	-0.020	0.000	0.000	0.000	0.000
11	B	639	LYS	1	0.980	0.976	20.186	0.258	0.258	0.000	0.000	0.000	0.000
12	B	640	LYS	1	0.877	0.937	22.044	0.158	0.158	0.000	0.000	0.000	0.000
13	B	641	GLY	0	0.018	0.024	21.544	0.014	0.014	0.000	0.000	0.000	0.000
14	B	642	ARG	1	0.746	0.824	22.395	0.140	0.140	0.000	0.000	0.000	0.000
15	B	643	THR	0	0.033	0.010	18.830	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	644	PHE	0	0.003	0.004	18.375	0.018	0.018	0.000	0.000	0.000	0.000
17	B	645	LEU	0	-0.087	-0.044	14.187	-0.043	-0.043	0.000	0.000	0.000	0.000
18	B	646	TYR	0	0.009	0.036	14.838	0.062	0.062	0.000	0.000	0.000	0.000
19	B	647	PRO	0	0.037	0.000	14.931	-0.097	-0.097	0.000	0.000	0.000	0.000
20	B	648	ASN	0	0.067	0.014	17.852	0.006	0.006	0.000	0.000	0.000	0.000
21	B	649	ASP	-1	-0.776	-0.891	19.821	-0.237	-0.237	0.000	0.000	0.000	0.000
22	B	650	LEU	0	-0.043	-0.024	20.931	0.020	0.020	0.000	0.000	0.000	0.000
23	B	651	LEU	0	-0.037	-0.013	21.231	0.006	0.006	0.000	0.000	0.000	0.000
24	B	652	GLN	0	-0.038	-0.008	23.420	0.028	0.028	0.000	0.000	0.000	0.000
25	B	653	THR	0	0.061	0.020	27.263	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	654	ASN	0	0.011	0.013	29.602	0.011	0.011	0.000	0.000	0.000	0.000
27	B	655	PRO	0	0.032	0.013	27.904	-0.014	-0.014	0.000	0.000	0.000	0.000
28	B	656	PRO	0	-0.003	-0.010	23.491	0.008	0.008	0.000	0.000	0.000	0.000
29	B	657	GLU	-1	-0.883	-0.938	25.621	-0.097	-0.097	0.000	0.000	0.000	0.000
30	B	658	SER	0	-0.030	-0.018	23.034	0.009	0.009	0.000	0.000	0.000	0.000
31	B	659	LEU	0	-0.008	-0.006	24.665	0.007	0.007	0.000	0.000	0.000	0.000
32	B	660	ILE	0	0.004	0.005	27.934	0.010	0.010	0.000	0.000	0.000	0.000
33	B	661	THR	0	0.028	0.004	29.098	0.010	0.010	0.000	0.000	0.000	0.000
34	B	662	ALA	0	-0.013	-0.006	28.355	0.007	0.007	0.000	0.000	0.000	0.000
35	B	663	LEU	0	-0.020	-0.010	30.456	0.007	0.007	0.000	0.000	0.000	0.000
36	B	664	VAL	0	-0.025	-0.009	33.492	0.007	0.007	0.000	0.000	0.000	0.000
37	B	665	GLU	-1	-0.933	-0.970	32.740	-0.055	-0.055	0.000	0.000	0.000	0.000
38	B	666	GLU	-1	-0.866	-0.885	29.525	-0.096	-0.096	0.000	0.000	0.000	0.000
39	B	667	TYR	0	-0.061	-0.055	30.212	0.002	0.002	0.000	0.000	0.000	0.000
40	B	668	GLN	0	-0.022	0.009	35.740	0.005	0.005	0.000	0.000	0.000	0.000
41	B	669	ASN	0	0.015	0.007	37.502	0.005	0.005	0.000	0.000	0.000	0.000
42	B	670	PRO	0	0.028	-0.009	37.927	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	671	VAL	0	-0.002	0.011	39.192	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	672	SER	0	0.073	0.037	36.024	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	673	ALA	0	-0.007	0.011	34.847	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	674	LYS	1	0.905	0.955	35.857	0.072	0.072	0.000	0.000	0.000	0.000
47	B	675	GLU	-1	-0.868	-0.934	38.372	-0.091	-0.091	0.000	0.000	0.000	0.000
48	B	676	LEU	0	-0.002	0.001	30.287	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	677	GLN	0	-0.112	-0.094	33.740	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	678	ALA	0	-0.038	-0.002	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	679	ASP	-1	-0.833	-0.921	35.726	-0.119	-0.119	0.000	0.000	0.000	0.000
52	B	680	TRP	0	-0.047	-0.025	26.061	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	681	PRO	0	-0.078	-0.040	32.237	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	682	ASP	-1	-0.901	-0.950	33.643	-0.131	-0.131	0.000	0.000	0.000	0.000
55	B	683	MET	0	-0.094	-0.011	30.305	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	684	SER	0	-0.010	-0.041	30.424	-0.018	-0.018	0.000	0.000	0.000	0.000
57	B	685	PHE	0	0.005	-0.020	20.498	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	686	ASP	-1	-0.879	-0.939	25.806	-0.298	-0.298	0.000	0.000	0.000	0.000
59	B	687	GLU	-1	-0.825	-0.876	26.936	-0.186	-0.186	0.000	0.000	0.000	0.000
60	B	688	ARG	1	0.815	0.901	26.276	0.208	0.208	0.000	0.000	0.000	0.000
61	B	689	ARG	1	0.905	0.950	17.608	0.469	0.469	0.000	0.000	0.000	0.000
62	B	690	HIS	0	-0.005	-0.001	24.319	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	691	VAL	0	0.044	0.017	26.616	0.008	0.008	0.000	0.000	0.000	0.000
64	B	692	ALA	0	-0.004	-0.005	23.099	0.008	0.008	0.000	0.000	0.000	0.000
65	B	693	MET	0	-0.083	-0.048	18.713	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	694	ASN	0	-0.069	-0.029	23.296	0.007	0.007	0.000	0.000	0.000	0.000
67	B	695	LEU	0	0.023	0.055	26.113	0.035	0.035	0.000	0.000	0.000	0.000

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