FMO DATABASE

FMODB ID: LN3K9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-258125.023544
FMO2-HF: Nuclear repulsion	233692.530282
FMO2-HF: Total energy	-24432.493262
FMO2-MP2: Total energy	-24504.384677

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.
-19.544	-18.243	11.099	-6.071	-6.33	0.02

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 : 0.027 / q_NPA : 0.008

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	0.034	0.012	3.877	0.132	1.102	-0.004	-0.537	-0.429	0.002
4	A	424	GLY	0	0.010	0.005	6.671	0.456	0.456	0.000	0.000	0.000	0.000
5	A	425	SER	0	-0.030	-0.015	8.669	0.262	0.262	0.000	0.000	0.000	0.000
6	A	426	SER	0	-0.054	-0.065	8.224	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	427	ASP	-1	-0.916	-0.946	10.814	-0.618	-0.618	0.000	0.000	0.000	0.000
8	A	428	GLY	0	0.022	0.031	10.110	0.112	0.112	0.000	0.000	0.000	0.000
9	A	429	ALA	0	-0.037	-0.034	10.978	0.040	0.040	0.000	0.000	0.000	0.000
10	A	430	VAL	0	-0.019	-0.001	6.484	0.229	0.229	0.000	0.000	0.000	0.000
11	A	431	THR	0	-0.004	-0.031	7.359	-0.527	-0.527	0.000	0.000	0.000	0.000
12	A	432	LEU	0	-0.027	-0.025	3.761	0.168	0.364	0.004	-0.047	-0.154	0.000
13	A	433	GLN	0	-0.013	-0.017	5.581	0.625	0.625	0.000	0.000	0.000	0.000
14	A	434	GLU	-1	-0.749	-0.841	8.503	0.047	0.047	0.000	0.000	0.000	0.000
15	A	435	TYR	0	-0.002	0.006	2.142	-12.812	-12.736	11.100	-5.468	-5.708	0.018
16	A	436	LEU	0	-0.024	-0.021	5.374	0.864	0.864	0.000	0.000	0.000	0.000
17	A	437	GLU	-1	-0.879	-0.925	6.894	0.331	0.331	0.000	0.000	0.000	0.000
18	A	438	LEU	0	0.010	0.009	8.211	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	439	LYS	1	0.900	0.945	4.930	-7.263	-7.204	-0.001	-0.019	-0.039	0.000
20	A	440	LYS	1	0.982	0.995	8.944	-0.722	-0.722	0.000	0.000	0.000	0.000
21	A	441	ALA	0	-0.008	0.008	11.870	-0.142	-0.142	0.000	0.000	0.000	0.000
22	A	442	LEU	0	-0.005	0.007	11.318	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	443	ALA	0	0.064	0.034	13.013	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	444	THR	0	-0.074	-0.053	14.769	-0.159	-0.159	0.000	0.000	0.000	0.000
25	A	445	SER	0	-0.010	-0.008	17.019	-0.110	-0.110	0.000	0.000	0.000	0.000
26	A	446	GLU	-1	-0.909	-0.961	15.220	0.984	0.984	0.000	0.000	0.000	0.000
27	A	447	ALA	0	0.007	-0.001	18.819	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	448	LYS	1	0.934	0.967	20.766	-0.389	-0.389	0.000	0.000	0.000	0.000
29	A	449	VAL	0	0.016	0.006	22.231	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	450	GLN	0	0.000	0.005	21.801	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	451	GLN	0	0.018	0.006	24.940	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	452	LEU	0	-0.026	-0.016	25.898	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	453	MET	0	0.019	0.010	27.458	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	454	LYS	1	0.953	0.986	29.122	-0.254	-0.254	0.000	0.000	0.000	0.000
35	A	455	VAL	0	-0.032	-0.025	30.995	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	456	ASN	0	0.031	0.009	31.473	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	457	SER	0	-0.002	0.032	33.787	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	458	SER	0	0.004	0.000	35.594	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	459	LEU	0	-0.016	-0.007	35.609	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	460	SER	0	-0.022	-0.017	37.593	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	461	ASP	-1	-0.906	-0.963	38.984	0.151	0.151	0.000	0.000	0.000	0.000
42	A	462	GLU	-1	-0.804	-0.911	41.623	0.105	0.105	0.000	0.000	0.000	0.000
43	A	463	LEU	0	-0.010	0.008	42.707	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	464	ARG	1	0.930	0.951	43.813	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	465	LYS	1	0.783	0.913	45.998	-0.108	-0.108	0.000	0.000	0.000	0.000
46	A	466	LEU	0	0.026	0.002	45.791	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	467	GLN	0	0.004	0.009	46.490	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	468	ARG	1	0.928	0.949	47.058	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	469	GLU	-1	-0.853	-0.904	51.617	0.083	0.083	0.000	0.000	0.000	0.000
50	A	470	ILE	0	0.030	0.007	52.602	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	471	HIS	0	-0.006	-0.011	52.498	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	472	LYS	1	0.872	0.932	55.421	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	473	LEU	0	0.034	0.017	56.290	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	474	GLN	0	-0.035	-0.009	58.273	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	475	ALA	0	0.005	-0.004	60.571	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	476	GLU	-1	-0.911	-0.950	62.411	0.059	0.059	0.000	0.000	0.000	0.000
57	A	477	ASN	0	-0.003	-0.005	63.081	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	478	LEU	0	-0.023	-0.023	63.483	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	479	GLN	0	-0.036	-0.021	66.601	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	480	LEU	0	-0.011	-0.012	66.447	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	481	ARG	1	0.851	0.931	64.956	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	482	GLN	0	-0.008	0.019	70.763	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	483	PRO	0	-0.015	0.002	73.112	-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)