FMO DATABASE

FMODB ID: 76Z3K

Calculation Name: 1H64-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H64

Chain ID: 1

ChEMBL ID:

UniProt ID: Q9V0Y8

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:

Apendix: None

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-432893.13847
FMO2-HF: Nuclear repulsion	405303.32048
FMO2-HF: Total energy	-27589.81799
FMO2-MP2: Total energy	-27672.01615

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(1:3:GLU)

Summations of interaction energy for fragment #1(1:3:GLU)

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.
-113.364	-117.82	32.453	-14.802	-13.195	0.144

Interaction energy analysis for fragmet #1(1:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.857 / q_NPA : -0.910

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	1	5	PRO	0	0.051	0.009	3.795	2.069	3.932	-0.017	-0.836	-1.010	0.006
4	1	6	LEU	0	0.045	0.010	6.152	1.510	1.510	0.000	0.000	0.000	0.000
5	1	7	ASP	-1	-0.833	-0.899	3.054	40.709	42.734	0.283	-1.187	-1.122	-0.009
6	1	8	VAL	0	-0.031	-0.025	2.542	0.584	2.189	1.668	-1.089	-2.184	0.012
7	1	9	ILE	0	0.007	0.016	4.567	-3.861	-3.754	0.000	-0.032	-0.074	0.000
8	1	10	HIS	0	0.047	0.035	7.897	-2.411	-2.411	0.000	0.000	0.000	0.000
9	1	11	ARG	1	0.813	0.878	1.705	-134.371	-144.427	30.519	-11.658	-8.805	0.135
10	1	12	SER	0	-0.023	-0.022	7.482	-0.481	-0.481	0.000	0.000	0.000	0.000
11	1	13	LEU	0	-0.021	0.004	9.513	-2.762	-2.762	0.000	0.000	0.000	0.000
12	1	14	ASP	-1	-0.903	-0.967	12.779	18.237	18.237	0.000	0.000	0.000	0.000
13	1	15	LYS	1	0.846	0.921	8.780	-34.888	-34.888	0.000	0.000	0.000	0.000
14	1	16	ASP	-1	-0.827	-0.885	13.724	18.617	18.617	0.000	0.000	0.000	0.000
15	1	17	VAL	0	-0.019	-0.005	11.560	2.254	2.254	0.000	0.000	0.000	0.000
16	1	18	LEU	0	0.048	0.036	13.612	-1.554	-1.554	0.000	0.000	0.000	0.000
17	1	19	VAL	0	-0.025	-0.023	14.374	1.392	1.392	0.000	0.000	0.000	0.000
18	1	20	ILE	0	0.073	0.039	16.138	-1.229	-1.229	0.000	0.000	0.000	0.000
19	1	21	LEU	0	0.021	0.008	18.363	0.147	0.147	0.000	0.000	0.000	0.000
20	1	22	LYS	1	0.866	0.920	20.425	-14.392	-14.392	0.000	0.000	0.000	0.000
21	1	23	LYS	1	0.915	0.948	23.228	-11.391	-11.391	0.000	0.000	0.000	0.000
22	1	24	GLY	0	0.074	0.061	24.605	-0.402	-0.402	0.000	0.000	0.000	0.000
23	1	25	PHE	0	-0.028	-0.020	24.790	-0.031	-0.031	0.000	0.000	0.000	0.000
24	1	26	GLU	-1	-0.933	-0.970	19.893	15.708	15.708	0.000	0.000	0.000	0.000
25	1	27	PHE	0	-0.011	-0.013	19.912	-0.918	-0.918	0.000	0.000	0.000	0.000
26	1	28	ARG	1	0.892	0.927	17.118	-16.405	-16.405	0.000	0.000	0.000	0.000
27	1	29	GLY	0	0.057	0.029	17.834	-1.203	-1.203	0.000	0.000	0.000	0.000
28	1	30	ARG	1	0.808	0.931	16.677	-14.619	-14.619	0.000	0.000	0.000	0.000
29	1	31	LEU	0	0.023	0.021	11.797	-1.162	-1.162	0.000	0.000	0.000	0.000
30	1	32	ILE	0	-0.013	-0.012	15.375	0.435	0.435	0.000	0.000	0.000	0.000
31	1	33	GLY	0	0.016	0.002	16.597	-0.446	-0.446	0.000	0.000	0.000	0.000
32	1	34	TYR	0	-0.037	-0.031	11.754	0.387	0.387	0.000	0.000	0.000	0.000
33	1	35	ASP	-1	-0.759	-0.862	15.814	15.605	15.605	0.000	0.000	0.000	0.000
34	1	36	ILE	0	-0.002	-0.014	13.697	0.937	0.937	0.000	0.000	0.000	0.000
35	1	37	HIS	0	-0.042	-0.014	14.837	0.559	0.559	0.000	0.000	0.000	0.000
36	1	38	LEU	0	-0.039	-0.017	11.377	0.060	0.060	0.000	0.000	0.000	0.000
37	1	39	ASN	0	-0.042	-0.014	14.854	-0.524	-0.524	0.000	0.000	0.000	0.000
38	1	40	VAL	0	-0.008	-0.009	14.214	0.821	0.821	0.000	0.000	0.000	0.000
39	1	41	VAL	0	-0.011	-0.013	17.240	-1.236	-1.236	0.000	0.000	0.000	0.000
40	1	42	LEU	0	-0.009	0.005	16.624	0.901	0.901	0.000	0.000	0.000	0.000
41	1	43	ALA	0	-0.028	-0.024	19.781	-1.014	-1.014	0.000	0.000	0.000	0.000
42	1	44	ASP	-1	-0.880	-0.944	21.311	13.772	13.772	0.000	0.000	0.000	0.000
43	1	45	ALA	0	-0.009	-0.010	21.663	0.457	0.457	0.000	0.000	0.000	0.000
44	1	46	GLU	-1	-0.816	-0.897	22.599	12.033	12.033	0.000	0.000	0.000	0.000
45	1	47	MET	0	-0.076	-0.027	23.201	0.400	0.400	0.000	0.000	0.000	0.000
46	1	48	ILE	0	0.003	-0.015	22.275	-0.441	-0.441	0.000	0.000	0.000	0.000
47	1	49	GLN	0	-0.049	-0.046	25.425	0.124	0.124	0.000	0.000	0.000	0.000
48	1	50	ASP	-1	-0.866	-0.922	26.905	10.594	10.594	0.000	0.000	0.000	0.000
49	1	51	GLY	0	-0.004	0.003	25.220	-0.174	-0.174	0.000	0.000	0.000	0.000
50	1	52	GLU	-1	-0.931	-0.954	26.282	9.888	9.888	0.000	0.000	0.000	0.000
51	1	53	VAL	0	-0.029	-0.015	26.045	0.167	0.167	0.000	0.000	0.000	0.000
52	1	54	VAL	0	0.026	0.015	28.311	-0.419	-0.419	0.000	0.000	0.000	0.000
53	1	55	LYS	1	0.875	0.941	28.908	-10.316	-10.316	0.000	0.000	0.000	0.000
54	1	56	ARG	1	0.854	0.911	25.275	-11.677	-11.677	0.000	0.000	0.000	0.000
55	1	57	TYR	0	-0.016	-0.020	25.884	-0.666	-0.666	0.000	0.000	0.000	0.000
56	1	58	GLY	0	0.043	0.032	25.870	0.376	0.376	0.000	0.000	0.000	0.000
57	1	59	LYS	1	0.930	0.958	23.551	-12.205	-12.205	0.000	0.000	0.000	0.000
58	1	60	ILE	0	-0.029	0.000	22.564	-0.598	-0.598	0.000	0.000	0.000	0.000
59	1	61	VAL	0	0.021	0.019	21.663	0.711	0.711	0.000	0.000	0.000	0.000
60	1	62	ILE	0	-0.001	0.008	19.646	-0.624	-0.624	0.000	0.000	0.000	0.000
61	1	63	ARG	1	0.842	0.898	19.968	-11.703	-11.703	0.000	0.000	0.000	0.000
62	1	64	GLY	0	0.111	0.038	17.882	0.015	0.015	0.000	0.000	0.000	0.000
63	1	65	ASP	-1	-0.835	-0.895	18.497	12.696	12.696	0.000	0.000	0.000	0.000
64	1	66	ASN	0	-0.057	-0.035	20.981	-0.319	-0.319	0.000	0.000	0.000	0.000
65	1	67	VAL	0	-0.016	-0.010	15.481	-0.243	-0.243	0.000	0.000	0.000	0.000
66	1	68	LEU	0	-0.087	-0.028	17.462	-0.171	-0.171	0.000	0.000	0.000	0.000
67	1	69	ALA	0	0.003	-0.009	13.068	0.784	0.784	0.000	0.000	0.000	0.000
68	1	70	ILE	0	0.006	-0.003	11.161	-1.141	-1.141	0.000	0.000	0.000	0.000
69	1	71	SER	0	-0.006	0.007	10.041	2.720	2.720	0.000	0.000	0.000	0.000
70	1	72	PRO	0	-0.015	-0.005	6.524	-2.356	-2.356	0.000	0.000	0.000	0.000
71	1	73	THR	0	-0.053	-0.026	9.848	-0.680	-0.680	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:3:GLU)