FMO DATABASE

FMODB ID: JQ959

Calculation Name: 2W6A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W6A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z272

Base Structure: X-ray

Registration Date: 2023-09-23

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-257505.700006
FMO2-HF: Nuclear repulsion	233073.583864
FMO2-HF: Total energy	-24432.116142
FMO2-MP2: Total energy	-24504.075514

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:421:GLY)

Summations of interaction energy for fragment #1(A:421: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.
-4.427	-1.122	1.599	-2.099	-2.804	-0.003

Interaction energy analysis for fragmet #1(A:421:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.005

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

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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	A	423	LEU	0	0.024	0.010	3.830	-0.637	0.577	-0.006	-0.748	-0.460	0.004
4	A	424	GLY	0	0.024	0.013	6.799	0.426	0.426	0.000	0.000	0.000	0.000
5	A	425	SER	0	-0.041	-0.028	9.013	0.340	0.340	0.000	0.000	0.000	0.000
6	A	426	SER	0	-0.071	-0.072	8.131	-0.175	-0.175	0.000	0.000	0.000	0.000
7	A	427	ASP	-1	-0.921	-0.949	10.535	-0.567	-0.567	0.000	0.000	0.000	0.000
8	A	428	GLY	0	0.034	0.036	9.974	0.093	0.093	0.000	0.000	0.000	0.000
9	A	429	ALA	0	-0.037	-0.026	10.556	0.071	0.071	0.000	0.000	0.000	0.000
10	A	430	VAL	0	-0.009	0.014	5.935	0.209	0.209	0.000	0.000	0.000	0.000
11	A	431	THR	0	0.024	0.001	7.257	-0.508	-0.508	0.000	0.000	0.000	0.000
12	A	432	LEU	0	-0.019	-0.020	3.997	0.230	0.396	0.001	-0.030	-0.136	0.000
13	A	433	GLN	0	0.000	-0.028	5.719	0.481	0.481	0.000	0.000	0.000	0.000
14	A	434	GLU	-1	-0.791	-0.888	8.229	0.123	0.123	0.000	0.000	0.000	0.000
15	A	435	TYR	0	0.001	0.000	3.004	-0.590	1.335	1.604	-1.321	-2.208	-0.007
16	A	436	LEU	0	-0.033	-0.030	5.540	0.590	0.590	0.000	0.000	0.000	0.000
17	A	437	GLU	-1	-0.874	-0.917	7.138	0.247	0.247	0.000	0.000	0.000	0.000
18	A	438	LEU	0	0.005	0.016	8.274	0.003	0.003	0.000	0.000	0.000	0.000
19	A	439	LYS	1	0.935	0.960	6.156	-3.713	-3.713	0.000	0.000	0.000	0.000
20	A	440	LYS	1	0.977	0.996	9.234	-0.488	-0.488	0.000	0.000	0.000	0.000
21	A	441	ALA	0	0.013	0.014	12.199	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	442	LEU	0	0.009	0.004	11.748	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	443	ALA	0	0.034	0.018	13.262	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	444	THR	0	-0.052	-0.031	14.990	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	445	SER	0	-0.052	-0.022	17.152	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	446	GLU	-1	-0.877	-0.953	15.842	0.825	0.825	0.000	0.000	0.000	0.000
27	A	447	ALA	0	-0.002	0.001	19.054	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	448	LYS	1	0.943	0.973	21.002	-0.309	-0.309	0.000	0.000	0.000	0.000
29	A	449	VAL	0	0.013	0.009	22.247	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	450	GLN	0	0.002	0.000	22.522	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	451	GLN	0	0.010	0.008	25.048	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	452	LEU	0	-0.016	-0.027	26.268	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	453	MET	0	0.020	0.011	27.661	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	454	LYS	1	0.963	0.997	29.343	-0.198	-0.198	0.000	0.000	0.000	0.000
35	A	455	VAL	0	-0.048	-0.027	31.190	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	456	ASN	0	0.038	0.009	32.037	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	457	SER	0	-0.005	0.017	33.824	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	458	SER	0	0.030	0.009	35.556	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	459	LEU	0	-0.007	-0.005	36.461	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	460	SER	0	-0.039	-0.024	37.568	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	461	ASP	-1	-0.925	-0.957	39.996	0.127	0.127	0.000	0.000	0.000	0.000
42	A	462	GLU	-1	-0.885	-0.951	41.649	0.091	0.091	0.000	0.000	0.000	0.000
43	A	463	LEU	0	-0.026	-0.008	42.794	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	464	ARG	1	0.939	0.964	44.503	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	465	LYS	1	0.872	0.952	46.389	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	466	LEU	0	0.044	0.006	46.581	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	467	GLN	0	-0.029	-0.012	47.230	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	468	ARG	1	0.973	0.975	47.627	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	469	GLU	-1	-0.961	-0.961	52.278	0.069	0.069	0.000	0.000	0.000	0.000
50	A	470	ILE	0	0.025	0.010	52.999	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	471	HIS	0	-0.012	-0.014	52.717	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	472	LYS	1	0.957	0.989	56.605	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	473	LEU	0	0.032	0.003	56.873	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	474	GLN	0	-0.021	0.004	59.223	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	475	ALA	0	0.003	-0.005	60.972	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	476	GLU	-1	-0.913	-0.952	62.899	0.048	0.048	0.000	0.000	0.000	0.000
57	A	477	ASN	0	-0.036	-0.026	63.463	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	478	LEU	0	-0.028	-0.031	63.761	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	479	GLN	0	-0.001	0.011	67.027	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	480	LEU	0	-0.027	-0.017	67.000	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	481	ARG	1	0.869	0.941	65.820	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	482	GLN	0	-0.047	0.001	71.167	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	483	PRO	0	0.010	0.008	73.362	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:421:GLY)