FMO DATABASE

FMODB ID: LZQ59

Calculation Name: 1R7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R7H

Chain ID: A

ChEMBL ID:

UniProt ID: O69271

Base Structure: X-ray

Registration Date: 2023-06-22

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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-378751.832842
FMO2-HF: Nuclear repulsion	349399.946191
FMO2-HF: Total energy	-29351.886651
FMO2-MP2: Total energy	-29435.442229

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-1.609	1.43	1.3	-1.239	-3.099	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.012

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	3	ILE	0	0.013	0.018	2.418	-0.611	2.117	0.597	-1.082	-2.243	0.004
4	A	4	THR	0	0.037	0.010	5.030	-0.165	-0.132	-0.001	-0.006	-0.026	0.000
5	A	5	LEU	0	-0.047	-0.004	8.737	0.295	0.295	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.074	0.034	11.369	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.037	-0.018	14.630	0.069	0.069	0.000	0.000	0.000	0.000
8	A	8	LYS	1	1.004	0.995	17.102	0.273	0.273	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.021	20.867	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.009	-0.012	23.484	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.031	0.049	16.211	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.037	0.004	20.680	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.043	0.007	18.391	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.003	-0.007	15.634	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.016	-0.009	16.673	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.009	-0.007	11.343	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.934	0.970	11.702	0.580	0.580	0.000	0.000	0.000	0.000
18	A	19	LYS	1	1.003	1.004	12.566	0.358	0.358	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.054	-0.011	12.233	0.015	0.015	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.024	0.026	6.338	0.052	0.052	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.817	-0.888	8.777	-1.086	-1.086	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.812	0.878	11.350	0.396	0.396	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.020	0.004	7.434	0.097	0.097	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.005	0.007	7.583	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.043	-0.017	2.493	-0.808	-0.496	0.705	-0.139	-0.878	0.000
26	A	27	ALA	0	0.023	0.013	5.130	0.455	0.455	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.090	-0.072	5.043	-0.950	-0.984	-0.001	-0.012	0.048	0.000
28	A	29	ASN	0	-0.042	-0.024	7.493	0.630	0.630	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.021	-0.025	10.744	0.105	0.105	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.063	0.031	13.331	0.020	0.020	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.844	-0.919	15.802	-0.391	-0.391	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.049	0.012	18.138	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.123	-0.078	20.590	0.042	0.042	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.044	-0.025	22.583	0.024	0.024	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.849	-0.910	19.438	-0.477	-0.477	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.792	-0.893	22.103	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.906	-0.950	21.176	-0.297	-0.297	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.055	-0.030	17.698	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.733	0.842	18.956	0.237	0.237	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.800	-0.907	21.604	-0.197	-0.197	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.044	-0.013	12.539	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.008	-0.014	16.463	0.027	0.027	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.042	-0.023	18.527	0.036	0.036	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.004	0.008	20.445	0.032	0.032	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.067	-0.030	14.803	0.032	0.032	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.003	0.014	18.874	0.032	0.032	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.091	-0.036	15.353	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.006	0.007	20.859	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.023	-0.013	24.336	0.027	0.027	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.027	0.041	27.022	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.030	-0.027	30.010	0.009	0.009	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.028	-0.014	31.151	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.056	-0.012	33.877	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.905	-0.968	37.348	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.019	-0.006	39.467	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.876	-0.931	43.085	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.024	-0.009	41.444	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.910	-0.933	39.860	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.010	-0.026	34.949	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.049	-0.035	34.799	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.024	0.010	29.851	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.033	0.021	31.879	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.014	-0.017	32.510	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.907	0.950	32.523	0.050	0.050	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.019	0.010	38.085	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.901	-0.978	39.364	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.907	0.956	37.677	0.053	0.053	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.010	0.007	40.421	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.926	0.963	43.993	0.012	0.012	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.026	-0.022	43.946	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.009	0.024	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.066	-0.023	47.854	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.015	0.015	50.505	0.001	0.001	0.000	0.000	0.000	0.000

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