FMO DATABASE

FMODB ID: J3GM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-280178.2377
FMO2-HF: Nuclear repulsion	253436.08315
FMO2-HF: Total energy	-26742.154551
FMO2-MP2: Total energy	-26817.904694

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.
-15.081	-10.503	0.071	-2.342	-2.307	0.012

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 : -0.896 / q_NPA : -0.946

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	0.895	0.947	3.360	-60.519	-56.009	0.072	-2.334	-2.249	0.012
4	A	14	LEU	0	0.038	0.028	4.953	0.847	0.915	-0.001	-0.008	-0.058	0.000
5	A	15	THR	0	-0.033	-0.058	7.049	-0.608	-0.608	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.896	-0.961	8.634	21.228	21.228	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.791	0.857	12.218	-20.467	-20.467	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.780	-0.853	8.553	27.631	27.631	0.000	0.000	0.000	0.000
9	A	19	TRP	0	-0.012	-0.004	9.581	-1.464	-1.464	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.031	-0.013	13.608	-1.152	-1.152	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.823	-0.876	14.701	17.288	17.288	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.856	-0.933	14.010	18.359	18.359	0.000	0.000	0.000	0.000
13	A	23	TRP	0	-0.052	-0.030	16.331	-1.183	-1.183	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.829	0.918	19.464	-12.757	-12.757	0.000	0.000	0.000	0.000
15	A	25	HIS	0	-0.027	-0.011	18.934	-0.663	-0.663	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.016	-0.002	19.507	-0.773	-0.773	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.810	-0.905	22.878	10.839	10.839	0.000	0.000	0.000	0.000
18	A	28	HIS	0	0.010	0.013	24.663	-0.503	-0.503	0.000	0.000	0.000	0.000
19	A	29	LEU	0	0.023	0.015	24.023	-0.553	-0.553	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.005	0.007	26.736	-0.508	-0.508	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.050	-0.037	28.574	-0.785	-0.785	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.032	-0.020	29.609	-0.397	-0.397	0.000	0.000	0.000	0.000
23	A	33	ILE	0	0.002	0.005	30.161	-0.373	-0.373	0.000	0.000	0.000	0.000
24	A	34	MET	0	0.004	0.000	33.479	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.850	-0.909	34.862	8.285	8.285	0.000	0.000	0.000	0.000
26	A	36	MET	0	0.016	0.009	35.176	-0.436	-0.436	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.019	0.022	37.457	-0.307	-0.307	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.759	-0.838	39.540	7.021	7.021	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.835	0.894	38.535	-8.368	-8.368	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.000	0.010	41.301	-0.228	-0.228	0.000	0.000	0.000	0.000
31	A	41	ARG	1	0.880	0.913	42.852	-7.418	-7.418	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.830	0.905	44.550	-7.241	-7.241	0.000	0.000	0.000	0.000
33	A	43	SER	0	0.004	-0.012	45.650	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	44	LEU	0	0.010	-0.001	46.947	-0.161	-0.161	0.000	0.000	0.000	0.000
35	A	45	THR	0	-0.052	-0.017	49.758	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.031	-0.018	51.394	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	47	LEU	0	0.034	0.027	51.292	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	48	ARG	1	0.890	0.923	53.830	-5.670	-5.670	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.903	0.942	55.983	-5.781	-5.781	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.054	-0.019	56.323	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	51	GLN	0	0.077	0.036	56.745	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.818	-0.892	59.491	5.254	5.254	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.012	0.001	61.851	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.876	-0.934	61.174	5.203	5.203	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.795	0.884	61.779	-5.191	-5.191	0.000	0.000	0.000	0.000
46	A	56	GLU	-1	-0.823	-0.903	65.364	4.773	4.773	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.878	-0.922	67.430	4.620	4.620	0.000	0.000	0.000	0.000
48	A	58	LEU	0	0.001	0.008	67.914	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.035	-0.042	68.520	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.038	-0.005	71.704	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	61	TRP	0	-0.042	-0.048	71.533	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.009	0.014	72.237	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	63	ARG	1	0.941	0.975	75.824	-4.223	-4.223	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.917	0.954	76.848	-4.248	-4.248	0.000	0.000	0.000	0.000
55	A	65	TYR	0	-0.023	-0.008	78.743	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	66	SER	0	-0.045	-0.041	79.422	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	67	ASP	-1	-1.013	-1.004	81.891	3.841	3.841	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.056	-0.020	83.464	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-1.006	-0.982	84.189	3.608	3.608	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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