FMO DATABASE

FMODB ID: 2N57R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-432676.85299
FMO2-HF: Nuclear repulsion	405086.848192
FMO2-HF: Total energy	-27590.004798
FMO2-MP2: Total energy	-27672.181578

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.
-112.065	-117.861	35.805	-16.004	-14.004	0.147

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 : -0.845 / q_NPA : -0.898

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	1	5	PRO	0	0.044	0.005	3.693	3.127	4.889	-0.001	-0.837	-0.923	0.004
4	1	6	LEU	0	0.027	0.011	6.063	1.830	1.830	0.000	0.000	0.000	0.000
5	1	7	ASP	-1	-0.795	-0.890	2.711	40.679	43.055	0.533	-1.424	-1.485	-0.012
6	1	8	VAL	0	-0.015	0.005	2.585	2.875	4.861	1.530	-1.191	-2.325	0.013
7	1	9	ILE	0	0.009	0.019	4.398	-4.612	-4.458	0.001	-0.057	-0.098	0.000
8	1	10	HIS	0	0.062	0.040	7.755	-2.533	-2.533	0.000	0.000	0.000	0.000
9	1	11	ARG	1	0.771	0.846	1.681	-134.330	-146.404	33.742	-12.495	-9.173	0.142
10	1	12	SER	0	-0.027	-0.030	6.902	0.302	0.302	0.000	0.000	0.000	0.000
11	1	13	LEU	0	-0.025	-0.003	9.121	-2.975	-2.975	0.000	0.000	0.000	0.000
12	1	14	ASP	-1	-0.877	-0.940	12.513	18.399	18.399	0.000	0.000	0.000	0.000
13	1	15	LYS	1	0.857	0.931	8.709	-34.973	-34.973	0.000	0.000	0.000	0.000
14	1	16	ASP	-1	-0.802	-0.870	13.616	19.042	19.042	0.000	0.000	0.000	0.000
15	1	17	VAL	0	-0.028	-0.008	11.248	2.509	2.509	0.000	0.000	0.000	0.000
16	1	18	LEU	0	0.046	0.041	13.511	-1.601	-1.601	0.000	0.000	0.000	0.000
17	1	19	VAL	0	-0.022	-0.027	13.996	1.658	1.658	0.000	0.000	0.000	0.000
18	1	20	ILE	0	0.079	0.045	16.061	-1.247	-1.247	0.000	0.000	0.000	0.000
19	1	21	LEU	0	0.015	-0.002	18.192	0.237	0.237	0.000	0.000	0.000	0.000
20	1	22	LYS	1	0.832	0.908	19.984	-14.615	-14.615	0.000	0.000	0.000	0.000
21	1	23	LYS	1	0.897	0.935	22.849	-11.406	-11.406	0.000	0.000	0.000	0.000
22	1	24	GLY	0	0.088	0.058	24.137	-0.400	-0.400	0.000	0.000	0.000	0.000
23	1	25	PHE	0	-0.013	-0.004	24.859	-0.081	-0.081	0.000	0.000	0.000	0.000
24	1	26	GLU	-1	-0.938	-0.976	19.774	15.849	15.849	0.000	0.000	0.000	0.000
25	1	27	PHE	0	-0.002	-0.017	19.758	-0.914	-0.914	0.000	0.000	0.000	0.000
26	1	28	ARG	1	0.890	0.923	16.715	-16.844	-16.844	0.000	0.000	0.000	0.000
27	1	29	GLY	0	0.032	0.002	17.598	-1.178	-1.178	0.000	0.000	0.000	0.000
28	1	30	ARG	1	0.793	0.904	16.428	-14.895	-14.895	0.000	0.000	0.000	0.000
29	1	31	LEU	0	0.006	0.010	11.360	-1.197	-1.197	0.000	0.000	0.000	0.000
30	1	32	ILE	0	-0.009	-0.021	15.253	0.346	0.346	0.000	0.000	0.000	0.000
31	1	33	GLY	0	0.016	0.005	16.348	-0.543	-0.543	0.000	0.000	0.000	0.000
32	1	34	TYR	0	-0.046	-0.039	11.615	0.441	0.441	0.000	0.000	0.000	0.000
33	1	35	ASP	-1	-0.765	-0.865	15.267	15.750	15.750	0.000	0.000	0.000	0.000
34	1	36	ILE	0	0.003	-0.012	13.761	1.195	1.195	0.000	0.000	0.000	0.000
35	1	37	HIS	0	-0.045	-0.014	14.477	0.567	0.567	0.000	0.000	0.000	0.000
36	1	38	LEU	0	-0.024	-0.015	10.697	-0.063	-0.063	0.000	0.000	0.000	0.000
37	1	39	ASN	0	-0.053	-0.024	14.298	-0.505	-0.505	0.000	0.000	0.000	0.000
38	1	40	VAL	0	-0.007	-0.006	13.780	1.000	1.000	0.000	0.000	0.000	0.000
39	1	41	VAL	0	-0.003	-0.003	16.764	-1.283	-1.283	0.000	0.000	0.000	0.000
40	1	42	LEU	0	0.010	0.019	16.216	0.915	0.915	0.000	0.000	0.000	0.000
41	1	43	ALA	0	-0.023	-0.028	19.319	-1.085	-1.085	0.000	0.000	0.000	0.000
42	1	44	ASP	-1	-0.855	-0.931	20.978	14.065	14.065	0.000	0.000	0.000	0.000
43	1	45	ALA	0	0.007	0.014	21.440	0.037	0.037	0.000	0.000	0.000	0.000
44	1	46	GLU	-1	-0.825	-0.908	22.342	12.372	12.372	0.000	0.000	0.000	0.000
45	1	47	MET	0	-0.066	-0.015	22.763	0.436	0.436	0.000	0.000	0.000	0.000
46	1	48	ILE	0	0.009	-0.009	21.917	-0.461	-0.461	0.000	0.000	0.000	0.000
47	1	49	GLN	0	-0.046	-0.043	25.249	0.103	0.103	0.000	0.000	0.000	0.000
48	1	50	ASP	-1	-0.873	-0.923	26.687	10.703	10.703	0.000	0.000	0.000	0.000
49	1	51	GLY	0	0.002	0.012	25.352	-0.059	-0.059	0.000	0.000	0.000	0.000
50	1	52	GLU	-1	-0.955	-0.969	26.394	10.114	10.114	0.000	0.000	0.000	0.000
51	1	53	VAL	0	-0.029	-0.028	25.414	0.150	0.150	0.000	0.000	0.000	0.000
52	1	54	VAL	0	0.031	0.029	27.764	-0.411	-0.411	0.000	0.000	0.000	0.000
53	1	55	LYS	1	0.864	0.935	28.549	-10.708	-10.708	0.000	0.000	0.000	0.000
54	1	56	ARG	1	0.834	0.915	24.258	-12.037	-12.037	0.000	0.000	0.000	0.000
55	1	57	TYR	0	-0.007	-0.019	25.378	-0.693	-0.693	0.000	0.000	0.000	0.000
56	1	58	GLY	0	0.055	0.036	25.290	0.444	0.444	0.000	0.000	0.000	0.000
57	1	59	LYS	1	0.865	0.919	23.146	-12.608	-12.608	0.000	0.000	0.000	0.000
58	1	60	ILE	0	-0.018	0.010	22.133	-0.605	-0.605	0.000	0.000	0.000	0.000
59	1	61	VAL	0	0.021	0.016	21.192	0.676	0.676	0.000	0.000	0.000	0.000
60	1	62	ILE	0	0.002	0.006	19.150	-0.625	-0.625	0.000	0.000	0.000	0.000
61	1	63	ARG	1	0.826	0.884	19.333	-11.802	-11.802	0.000	0.000	0.000	0.000
62	1	64	GLY	0	0.104	0.045	17.217	-0.015	-0.015	0.000	0.000	0.000	0.000
63	1	65	ASP	-1	-0.837	-0.897	17.840	12.790	12.790	0.000	0.000	0.000	0.000
64	1	66	ASN	0	-0.046	-0.029	20.616	-0.361	-0.361	0.000	0.000	0.000	0.000
65	1	67	VAL	0	0.019	0.016	15.295	-0.308	-0.308	0.000	0.000	0.000	0.000
66	1	68	LEU	0	-0.067	-0.018	17.000	-0.568	-0.568	0.000	0.000	0.000	0.000
67	1	69	ALA	0	0.014	0.002	12.678	0.719	0.719	0.000	0.000	0.000	0.000
68	1	70	ILE	0	-0.012	-0.010	10.878	-1.117	-1.117	0.000	0.000	0.000	0.000
69	1	71	SER	0	0.005	0.010	9.961	2.910	2.910	0.000	0.000	0.000	0.000
70	1	72	PRO	0	0.016	0.011	6.477	-2.636	-2.636	0.000	0.000	0.000	0.000
71	1	73	THR	0	-0.090	-0.042	9.756	-2.011	-2.011	0.000	0.000	0.000	0.000

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