FMO DATABASE

FMODB ID: J3959

Calculation Name: 1Q2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q2H

Chain ID: A

ChEMBL ID:

UniProt ID: O14492

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	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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-310072.544051
FMO2-HF: Nuclear repulsion	284854.43465
FMO2-HF: Total energy	-25218.109401
FMO2-MP2: Total energy	-25291.845494

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:21:PRO)

Summations of interaction energy for fragment #1(A:21:PRO)

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.
1.152	2.869	-0.019	-0.713	-0.986	0.004

Interaction energy analysis for fragmet #1(A:21:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : -0.004

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	A	23	TRP	0	0.071	0.026	3.801	-0.723	0.994	-0.019	-0.713	-0.986	0.004
4	A	24	ARG	1	0.901	0.946	5.761	0.933	0.933	0.000	0.000	0.000	0.000
5	A	25	GLN	0	0.016	0.001	6.081	0.415	0.415	0.000	0.000	0.000	0.000
6	A	26	PHE	0	0.008	0.007	4.826	0.263	0.263	0.000	0.000	0.000	0.000
7	A	27	CYS	0	-0.025	-0.022	6.856	0.266	0.266	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.880	-0.933	9.999	-0.218	-0.218	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.001	-0.001	8.038	0.095	0.095	0.000	0.000	0.000	0.000
10	A	30	HIS	0	-0.010	0.000	8.398	0.152	0.152	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.004	0.007	12.557	0.046	0.046	0.000	0.000	0.000	0.000
12	A	32	GLN	0	-0.029	-0.014	14.692	0.056	0.056	0.000	0.000	0.000	0.000
13	A	33	ALA	0	-0.004	-0.002	14.750	0.027	0.027	0.000	0.000	0.000	0.000
14	A	34	ALA	0	0.014	0.005	16.572	0.019	0.019	0.000	0.000	0.000	0.000
15	A	35	ALA	0	0.000	0.001	18.705	0.016	0.016	0.000	0.000	0.000	0.000
16	A	36	VAL	0	-0.020	-0.014	19.644	0.016	0.016	0.000	0.000	0.000	0.000
17	A	37	ASP	-1	-0.894	-0.940	20.910	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	38	PHE	0	0.034	-0.005	22.696	0.009	0.009	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.032	0.026	24.383	0.005	0.005	0.000	0.000	0.000	0.000
20	A	40	HIS	0	0.026	0.008	24.134	0.004	0.004	0.000	0.000	0.000	0.000
21	A	41	LYS	1	0.843	0.917	25.440	0.056	0.056	0.000	0.000	0.000	0.000
22	A	42	PHE	0	0.009	0.022	28.641	0.002	0.002	0.000	0.000	0.000	0.000
23	A	43	CYS	0	0.007	-0.004	29.862	0.004	0.004	0.000	0.000	0.000	0.000
24	A	44	ARG	1	0.912	0.952	29.068	0.025	0.025	0.000	0.000	0.000	0.000
25	A	45	PHE	0	0.029	0.018	32.981	0.002	0.002	0.000	0.000	0.000	0.000
26	A	46	LEU	0	0.014	0.002	34.503	0.001	0.001	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.874	0.949	35.786	0.016	0.016	0.000	0.000	0.000	0.000
28	A	48	ASP	-1	-0.931	-0.962	37.109	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	49	ASN	0	-0.088	-0.037	37.952	0.001	0.001	0.000	0.000	0.000	0.000
30	A	50	PRO	0	0.061	0.027	40.238	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.039	-0.009	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	52	TYR	0	-0.027	-0.031	38.084	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.969	-0.976	37.774	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	54	THR	0	0.026	0.013	38.499	0.002	0.002	0.000	0.000	0.000	0.000
35	A	55	PRO	0	-0.013	-0.028	37.979	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	56	ASP	-1	-0.860	-0.914	36.999	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	57	ALA	0	-0.037	-0.008	35.299	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	58	GLY	0	0.053	0.019	31.710	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.006	-0.003	30.483	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	60	SER	0	-0.003	-0.010	30.815	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	61	PHE	0	0.011	0.002	30.442	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	62	SER	0	-0.043	-0.019	26.310	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.945	0.967	26.250	0.119	0.119	0.000	0.000	0.000	0.000
44	A	64	HIS	0	0.033	0.030	27.467	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	65	PHE	0	-0.008	-0.003	21.702	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	66	ALA	0	-0.016	-0.015	22.941	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.015	-0.009	23.104	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	68	ASN	0	0.064	0.032	25.022	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	69	PHE	0	-0.048	-0.016	16.847	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.021	-0.023	18.600	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.900	-0.933	21.196	-0.201	-0.201	0.000	0.000	0.000	0.000
52	A	72	VAL	0	0.017	0.001	22.273	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.055	-0.020	13.903	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	74	GLY	0	-0.003	-0.007	19.155	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.958	-0.991	20.407	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.899	-0.955	19.799	-0.173	-0.173	0.000	0.000	0.000	0.000
57	A	77	VAL	0	-0.010	0.003	15.795	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.914	0.949	18.415	0.251	0.251	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.944	0.977	21.221	0.153	0.153	0.000	0.000	0.000	0.000
60	A	80	VAL	0	0.002	-0.008	17.587	0.013	0.013	0.000	0.000	0.000	0.000
61	A	81	LEU	0	-0.070	-0.028	15.874	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.079	-0.018	19.691	0.009	0.009	0.000	0.000	0.000	0.000
63	A	83	ALA	0	-0.039	-0.007	21.529	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:21:PRO)