FMO DATABASE

FMODB ID: 82MJY

Calculation Name: 1WQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WQ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q06455

Base Structure: X-ray

Registration Date: 2023-06-20

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-279404.687911
FMO2-HF: Nuclear repulsion	252663.801603
FMO2-HF: Total energy	-26740.886307
FMO2-MP2: Total energy	-26816.710663

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-8.496	-3.497	1.091	-2.649	-3.44	0.021

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.955 / q_NPA : -0.998

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	A	13	ARG	1	0.875	0.951	2.727	-57.197	-52.372	1.091	-2.610	-3.306	0.021
4	A	14	LEU	0	0.068	0.024	4.337	1.619	1.793	0.000	-0.039	-0.134	0.000
5	A	15	THR	0	-0.057	-0.024	6.902	-1.649	-1.649	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.869	-0.943	8.197	19.721	19.721	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.895	0.945	11.765	-20.060	-20.060	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.814	-0.904	7.614	30.901	30.901	0.000	0.000	0.000	0.000
9	A	19	TRP	0	0.012	0.015	9.575	-1.331	-1.331	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.028	-0.021	13.033	-1.209	-1.209	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.938	-0.985	14.047	17.831	17.831	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.887	-0.934	13.536	19.068	19.068	0.000	0.000	0.000	0.000
13	A	23	TRP	0	-0.047	-0.025	15.987	-1.245	-1.245	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.946	0.986	19.106	-13.089	-13.089	0.000	0.000	0.000	0.000
15	A	25	HIS	0	-0.035	-0.019	18.988	-0.674	-0.674	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.012	-0.002	19.623	-0.721	-0.721	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.897	-0.951	22.569	10.744	10.744	0.000	0.000	0.000	0.000
18	A	28	HIS	0	-0.016	-0.021	24.424	-0.575	-0.575	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.005	0.006	23.346	-0.500	-0.500	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.008	-0.007	26.728	-0.500	-0.500	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.025	-0.014	28.648	-0.635	-0.635	0.000	0.000	0.000	0.000
22	A	32	CYS	0	0.010	0.004	29.799	-0.352	-0.352	0.000	0.000	0.000	0.000
23	A	33	ILE	0	-0.008	0.004	29.857	-0.375	-0.375	0.000	0.000	0.000	0.000
24	A	34	MET	0	0.009	0.005	33.093	-0.380	-0.380	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.896	-0.933	34.202	8.709	8.709	0.000	0.000	0.000	0.000
26	A	36	MET	0	-0.052	-0.036	34.975	-0.431	-0.431	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.032	0.034	37.118	-0.304	-0.304	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.885	-0.931	39.033	7.085	7.085	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.941	0.949	39.294	-8.094	-8.094	0.000	0.000	0.000	0.000
30	A	40	THR	0	-0.016	-0.014	40.841	-0.218	-0.218	0.000	0.000	0.000	0.000
31	A	41	ARG	1	0.885	0.926	43.046	-7.347	-7.347	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.918	0.956	42.965	-7.376	-7.376	0.000	0.000	0.000	0.000
33	A	43	SER	0	-0.006	0.000	45.439	-0.183	-0.183	0.000	0.000	0.000	0.000
34	A	44	LEU	0	0.019	0.000	46.631	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	45	THR	0	-0.042	0.002	49.506	-0.185	-0.185	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.000	-0.008	51.206	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	47	LEU	0	0.046	0.030	50.875	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	48	ARG	1	0.973	0.985	53.488	-5.781	-5.781	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.952	0.979	54.980	-5.787	-5.787	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.028	-0.013	56.199	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	51	GLN	0	0.007	0.002	56.092	0.002	0.002	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.898	-0.979	59.028	5.079	5.079	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.048	0.004	61.277	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.857	-0.931	62.054	5.138	5.138	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.826	0.909	61.227	-5.273	-5.273	0.000	0.000	0.000	0.000
46	A	56	GLU	-1	-0.840	-0.913	64.947	4.760	4.760	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.895	-0.931	66.862	4.659	4.659	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.010	-0.014	67.315	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.041	-0.034	68.273	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.019	-0.007	71.325	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	61	TRP	0	-0.052	-0.035	71.305	-0.144	-0.144	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.033	0.020	72.265	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	63	ARG	1	0.930	0.982	75.292	-4.256	-4.256	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.899	0.958	76.879	-4.233	-4.233	0.000	0.000	0.000	0.000
55	A	65	TYR	0	-0.029	-0.007	78.506	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	66	SER	0	-0.025	-0.051	79.372	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	67	ASP	-1	-1.014	-1.010	81.736	3.795	3.795	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.026	0.005	83.328	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-1.040	-0.998	84.317	3.640	3.640	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)