FMO DATABASE

FMODB ID: MN26Z

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-433153.042304
FMO2-HF: Nuclear repulsion	405563.746197
FMO2-HF: Total energy	-27589.296107
FMO2-MP2: Total energy	-27671.522694

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.
-78.951	-81.282	20.366	-9.471	-8.564	0.09

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 : -0.894 / q_NPA : -0.944

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	0.062	0.017	3.795	1.172	3.165	-0.019	-0.904	-1.070	0.006
4	1	6	LEU	0	0.053	0.012	6.222	1.162	1.162	0.000	0.000	0.000	0.000
5	1	7	ASP	-1	-0.867	-0.911	3.218	39.622	40.519	0.066	-0.386	-0.577	-0.002
6	1	8	VAL	0	-0.029	-0.025	2.530	0.588	2.026	0.757	-0.807	-1.388	0.005
7	1	9	ILE	0	-0.004	0.001	4.603	-3.151	-3.048	-0.001	-0.016	-0.087	0.000
8	1	10	HIS	0	0.039	0.019	7.957	-2.265	-2.265	0.000	0.000	0.000	0.000
9	1	11	ARG	1	0.832	0.900	1.695	-103.296	-110.058	19.563	-7.358	-5.442	0.081
10	1	12	SER	0	-0.045	-0.029	7.851	-0.432	-0.432	0.000	0.000	0.000	0.000
11	1	13	LEU	0	-0.013	0.005	9.769	-2.507	-2.507	0.000	0.000	0.000	0.000
12	1	14	ASP	-1	-0.937	-0.969	13.019	18.424	18.424	0.000	0.000	0.000	0.000
13	1	15	LYS	1	0.896	0.942	8.913	-32.132	-32.132	0.000	0.000	0.000	0.000
14	1	16	ASP	-1	-0.889	-0.943	13.917	18.258	18.258	0.000	0.000	0.000	0.000
15	1	17	VAL	0	-0.017	-0.001	11.994	2.191	2.191	0.000	0.000	0.000	0.000
16	1	18	LEU	0	0.047	0.036	13.954	-1.478	-1.478	0.000	0.000	0.000	0.000
17	1	19	VAL	0	-0.026	-0.023	14.757	1.357	1.357	0.000	0.000	0.000	0.000
18	1	20	ILE	0	0.070	0.036	15.869	-1.209	-1.209	0.000	0.000	0.000	0.000
19	1	21	LEU	0	0.020	0.007	18.399	0.119	0.119	0.000	0.000	0.000	0.000
20	1	22	LYS	1	0.901	0.936	20.914	-14.040	-14.040	0.000	0.000	0.000	0.000
21	1	23	LYS	1	0.906	0.946	23.162	-11.485	-11.485	0.000	0.000	0.000	0.000
22	1	24	GLY	0	0.069	0.059	24.545	-0.402	-0.402	0.000	0.000	0.000	0.000
23	1	25	PHE	0	-0.036	-0.022	24.869	-0.026	-0.026	0.000	0.000	0.000	0.000
24	1	26	GLU	-1	-0.903	-0.961	20.427	15.823	15.823	0.000	0.000	0.000	0.000
25	1	27	PHE	0	-0.020	-0.014	20.198	-0.906	-0.906	0.000	0.000	0.000	0.000
26	1	28	ARG	1	0.963	0.993	17.893	-15.956	-15.956	0.000	0.000	0.000	0.000
27	1	29	GLY	0	0.059	0.029	18.156	-1.172	-1.172	0.000	0.000	0.000	0.000
28	1	30	ARG	1	0.894	0.982	16.954	-14.434	-14.434	0.000	0.000	0.000	0.000
29	1	31	LEU	0	0.023	0.021	12.168	-1.141	-1.141	0.000	0.000	0.000	0.000
30	1	32	ILE	0	-0.005	-0.010	15.656	0.366	0.366	0.000	0.000	0.000	0.000
31	1	33	GLY	0	0.012	0.001	16.638	-0.440	-0.440	0.000	0.000	0.000	0.000
32	1	34	TYR	0	-0.027	-0.021	11.584	0.553	0.553	0.000	0.000	0.000	0.000
33	1	35	ASP	-1	-0.745	-0.845	15.870	15.424	15.424	0.000	0.000	0.000	0.000
34	1	36	ILE	0	-0.003	-0.017	13.767	0.899	0.899	0.000	0.000	0.000	0.000
35	1	37	HIS	0	-0.038	-0.013	14.901	0.616	0.616	0.000	0.000	0.000	0.000
36	1	38	LEU	0	-0.033	-0.018	11.884	0.112	0.112	0.000	0.000	0.000	0.000
37	1	39	ASN	0	-0.057	-0.015	14.919	-0.497	-0.497	0.000	0.000	0.000	0.000
38	1	40	VAL	0	-0.009	-0.009	14.293	0.762	0.762	0.000	0.000	0.000	0.000
39	1	41	VAL	0	-0.010	-0.011	17.291	-1.186	-1.186	0.000	0.000	0.000	0.000
40	1	42	LEU	0	-0.013	0.002	17.028	0.837	0.837	0.000	0.000	0.000	0.000
41	1	43	ALA	0	-0.030	-0.028	20.134	-0.974	-0.974	0.000	0.000	0.000	0.000
42	1	44	ASP	-1	-0.927	-0.971	21.607	13.222	13.222	0.000	0.000	0.000	0.000
43	1	45	ALA	0	-0.017	-0.019	21.967	0.459	0.459	0.000	0.000	0.000	0.000
44	1	46	GLU	-1	-0.934	-0.974	22.930	12.029	12.029	0.000	0.000	0.000	0.000
45	1	47	MET	0	-0.071	-0.025	23.554	0.421	0.421	0.000	0.000	0.000	0.000
46	1	48	ILE	0	-0.011	-0.010	22.388	-0.476	-0.476	0.000	0.000	0.000	0.000
47	1	49	GLN	0	0.022	-0.011	25.790	0.230	0.230	0.000	0.000	0.000	0.000
48	1	50	ASP	-1	-0.915	-0.952	27.299	10.638	10.638	0.000	0.000	0.000	0.000
49	1	51	GLY	0	-0.011	-0.003	25.515	-0.161	-0.161	0.000	0.000	0.000	0.000
50	1	52	GLU	-1	-0.935	-0.960	26.578	9.868	9.868	0.000	0.000	0.000	0.000
51	1	53	VAL	0	-0.027	-0.011	26.523	0.165	0.165	0.000	0.000	0.000	0.000
52	1	54	VAL	0	0.024	0.016	28.628	-0.417	-0.417	0.000	0.000	0.000	0.000
53	1	55	LYS	1	0.859	0.926	29.258	-10.155	-10.155	0.000	0.000	0.000	0.000
54	1	56	ARG	1	0.963	0.983	25.264	-11.487	-11.487	0.000	0.000	0.000	0.000
55	1	57	TYR	0	-0.004	-0.018	26.291	-0.648	-0.648	0.000	0.000	0.000	0.000
56	1	58	GLY	0	0.051	0.039	26.198	0.366	0.366	0.000	0.000	0.000	0.000
57	1	59	LYS	1	0.930	0.958	23.915	-11.962	-11.962	0.000	0.000	0.000	0.000
58	1	60	ILE	0	-0.038	-0.004	22.687	-0.577	-0.577	0.000	0.000	0.000	0.000
59	1	61	VAL	0	0.019	0.018	21.753	0.678	0.678	0.000	0.000	0.000	0.000
60	1	62	ILE	0	0.002	0.010	19.598	-0.605	-0.605	0.000	0.000	0.000	0.000
61	1	63	ARG	1	0.969	0.969	20.024	-11.679	-11.679	0.000	0.000	0.000	0.000
62	1	64	GLY	0	0.112	0.038	17.942	0.018	0.018	0.000	0.000	0.000	0.000
63	1	65	ASP	-1	-0.958	-0.966	18.557	12.991	12.991	0.000	0.000	0.000	0.000
64	1	66	ASN	0	-0.081	-0.056	21.043	-0.230	-0.230	0.000	0.000	0.000	0.000
65	1	67	VAL	0	-0.020	-0.012	15.452	-0.243	-0.243	0.000	0.000	0.000	0.000
66	1	68	LEU	0	-0.097	-0.028	17.420	-0.168	-0.168	0.000	0.000	0.000	0.000
67	1	69	ALA	0	0.009	-0.009	12.962	0.812	0.812	0.000	0.000	0.000	0.000
68	1	70	ILE	0	0.010	0.002	11.084	-1.201	-1.201	0.000	0.000	0.000	0.000
69	1	71	SER	0	-0.005	0.004	10.396	2.806	2.806	0.000	0.000	0.000	0.000
70	1	72	PRO	0	-0.027	-0.004	6.869	-2.266	-2.266	0.000	0.000	0.000	0.000
71	1	73	THR	0	-0.046	-0.029	10.132	-0.535	-0.535	0.000	0.000	0.000	0.000

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