FMO DATABASE

FMODB ID: N1Q3Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-280024.482418
FMO2-HF: Nuclear repulsion	253282.659517
FMO2-HF: Total energy	-26741.8229
FMO2-MP2: Total energy	-26817.607982

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.
-14.318	-8.643	0.717	-2.975	-3.417	0.022

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 : -0.922 / q_NPA : -0.970

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	13	ARG	1	0.883	0.953	2.724	-62.683	-57.172	0.717	-2.939	-3.289	0.022
4	A	14	LEU	0	0.035	0.022	4.375	1.414	1.578	0.000	-0.036	-0.128	0.000
5	A	15	THR	0	-0.055	-0.068	6.770	-1.275	-1.275	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.897	-0.954	8.223	20.894	20.894	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.802	0.866	11.789	-19.972	-19.972	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.771	-0.848	7.908	29.452	29.452	0.000	0.000	0.000	0.000
9	A	19	TRP	0	0.006	0.013	9.446	-1.398	-1.398	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.043	-0.025	13.069	-1.267	-1.267	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.832	-0.910	14.125	17.825	17.825	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.867	-0.926	13.563	18.967	18.967	0.000	0.000	0.000	0.000
13	A	23	TRP	0	-0.046	-0.026	15.779	-1.288	-1.288	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.858	0.934	19.145	-12.947	-12.947	0.000	0.000	0.000	0.000
15	A	25	HIS	0	-0.027	-0.013	18.679	-0.706	-0.706	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.018	0.000	19.300	-0.777	-0.777	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.814	-0.910	22.611	10.882	10.882	0.000	0.000	0.000	0.000
18	A	28	HIS	0	-0.006	0.002	24.472	-0.576	-0.576	0.000	0.000	0.000	0.000
19	A	29	LEU	0	0.012	0.014	23.483	-0.528	-0.528	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.007	-0.010	26.594	-0.500	-0.500	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.056	-0.036	28.207	-0.799	-0.799	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.008	0.004	29.253	-0.366	-0.366	0.000	0.000	0.000	0.000
23	A	33	ILE	0	-0.005	-0.003	29.908	-0.381	-0.381	0.000	0.000	0.000	0.000
24	A	34	MET	0	0.006	0.005	33.132	-0.380	-0.380	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.871	-0.919	34.556	8.608	8.608	0.000	0.000	0.000	0.000
26	A	36	MET	0	-0.068	-0.044	34.948	-0.451	-0.451	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.032	0.028	37.189	-0.310	-0.310	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.779	-0.852	39.073	7.038	7.038	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.942	0.951	39.065	-8.225	-8.225	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.001	0.003	40.969	-0.222	-0.222	0.000	0.000	0.000	0.000
31	A	41	ARG	1	0.857	0.905	42.552	-7.447	-7.447	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.845	0.912	43.620	-7.333	-7.333	0.000	0.000	0.000	0.000
33	A	43	SER	0	-0.019	-0.022	45.221	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	44	LEU	0	0.017	0.001	46.632	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	45	THR	0	-0.059	-0.009	49.550	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.006	-0.007	51.329	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	47	LEU	0	0.054	0.044	51.127	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	48	ARG	1	0.903	0.940	53.533	-5.701	-5.701	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.941	0.972	55.473	-5.791	-5.791	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.048	-0.032	55.982	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	51	GLN	0	0.040	0.023	56.291	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.822	-0.912	59.071	5.234	5.234	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.024	0.001	61.320	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.866	-0.926	61.376	5.196	5.196	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.765	0.872	61.348	-5.231	-5.231	0.000	0.000	0.000	0.000
46	A	56	GLU	-1	-0.842	-0.922	64.991	4.793	4.793	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.870	-0.912	66.907	4.653	4.653	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.008	-0.008	67.576	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.048	-0.044	68.262	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.024	-0.010	71.369	-0.119	-0.119	0.000	0.000	0.000	0.000
51	A	61	TRP	0	-0.047	-0.034	71.185	-0.148	-0.148	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.027	0.021	72.137	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	63	ARG	1	0.950	0.980	75.618	-4.251	-4.251	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.908	0.955	76.817	-4.243	-4.243	0.000	0.000	0.000	0.000
55	A	65	TYR	0	-0.036	-0.010	78.550	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	66	SER	0	-0.028	-0.039	79.401	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	67	ASP	-1	-1.015	-1.006	81.779	3.828	3.828	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.032	-0.009	83.370	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-1.031	-0.992	84.302	3.617	3.617	0.000	0.000	0.000	0.000

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