FMO DATABASE

FMODB ID: LJ3K9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-310856.022417
FMO2-HF: Nuclear repulsion	285637.536426
FMO2-HF: Total energy	-25218.485991
FMO2-MP2: Total energy	-25292.17642

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.
0.567	2.005	-0.012	-0.503	-0.923	0.002

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 : 0.012 / q_NPA : -0.020

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	23	TRP	0	0.070	0.028	3.869	-0.568	0.732	-0.011	-0.494	-0.795	0.002
4	A	24	ARG	1	0.842	0.905	5.955	0.642	0.642	0.000	0.000	0.000	0.000
5	A	25	GLN	0	0.011	-0.007	6.132	0.193	0.193	0.000	0.000	0.000	0.000
6	A	26	PHE	0	0.001	0.005	4.411	0.028	0.166	-0.001	-0.009	-0.128	0.000
7	A	27	CYS	0	-0.013	0.000	6.424	0.215	0.215	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.842	-0.906	9.988	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.007	-0.002	7.741	0.076	0.076	0.000	0.000	0.000	0.000
10	A	30	HIS	0	-0.028	-0.018	7.944	0.112	0.112	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.005	0.002	12.291	0.042	0.042	0.000	0.000	0.000	0.000
12	A	32	GLN	0	-0.028	-0.014	14.456	0.053	0.053	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.010	0.004	14.684	0.025	0.025	0.000	0.000	0.000	0.000
14	A	34	ALA	0	0.023	0.012	16.405	0.019	0.019	0.000	0.000	0.000	0.000
15	A	35	ALA	0	-0.004	0.000	18.410	0.016	0.016	0.000	0.000	0.000	0.000
16	A	36	VAL	0	-0.010	-0.006	19.676	0.015	0.015	0.000	0.000	0.000	0.000
17	A	37	ASP	-1	-0.809	-0.890	20.594	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.005	-0.001	22.294	0.008	0.008	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.026	0.015	24.030	0.008	0.008	0.000	0.000	0.000	0.000
20	A	40	HIS	0	0.020	0.008	23.782	0.007	0.007	0.000	0.000	0.000	0.000
21	A	41	LYS	1	0.777	0.867	23.953	0.091	0.091	0.000	0.000	0.000	0.000
22	A	42	PHE	0	0.002	0.011	28.264	0.003	0.003	0.000	0.000	0.000	0.000
23	A	43	CYS	0	0.002	-0.011	29.232	0.004	0.004	0.000	0.000	0.000	0.000
24	A	44	ARG	1	0.892	0.960	29.390	0.040	0.040	0.000	0.000	0.000	0.000
25	A	45	PHE	0	0.032	0.021	32.611	0.002	0.002	0.000	0.000	0.000	0.000
26	A	46	LEU	0	0.013	0.009	33.934	0.001	0.001	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.932	0.955	35.696	0.023	0.023	0.000	0.000	0.000	0.000
28	A	48	ASP	-1	-0.947	-0.967	36.433	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	49	ASN	0	-0.114	-0.050	37.519	0.001	0.001	0.000	0.000	0.000	0.000
30	A	50	PRO	0	0.059	0.018	40.081	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.044	-0.017	41.306	0.000	0.000	0.000	0.000	0.000	0.000
32	A	52	TYR	0	-0.003	-0.011	37.793	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.948	-0.966	37.491	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	54	THR	0	0.007	-0.006	37.790	0.002	0.002	0.000	0.000	0.000	0.000
35	A	55	PRO	0	-0.015	-0.018	37.136	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	56	ASP	-1	-0.871	-0.930	35.947	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	57	ALA	0	0.007	0.027	34.980	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	58	GLY	0	0.032	0.011	31.480	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.016	0.003	30.123	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	60	SER	0	-0.023	-0.026	30.617	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	61	PHE	0	0.000	-0.005	30.244	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	62	SER	0	-0.023	-0.026	26.076	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.937	0.967	25.976	0.091	0.091	0.000	0.000	0.000	0.000
44	A	64	HIS	0	0.028	0.027	27.242	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	65	PHE	0	0.004	0.001	21.541	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.000	-0.005	22.616	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.006	-0.001	22.868	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	68	ASN	0	0.025	0.004	24.710	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	69	PHE	0	-0.011	0.002	16.875	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.023	-0.015	18.619	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.897	-0.936	21.362	-0.189	-0.189	0.000	0.000	0.000	0.000
52	A	72	VAL	0	0.007	-0.003	22.661	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.017	-0.005	13.806	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.000	-0.005	19.339	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.920	-0.958	20.923	-0.168	-0.168	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.842	-0.909	20.042	-0.208	-0.208	0.000	0.000	0.000	0.000
57	A	77	VAL	0	0.001	0.004	15.811	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.899	0.951	18.392	0.239	0.239	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.796	0.878	21.425	0.185	0.185	0.000	0.000	0.000	0.000
60	A	80	VAL	0	0.006	-0.009	17.423	0.010	0.010	0.000	0.000	0.000	0.000
61	A	81	LEU	0	-0.045	-0.021	16.003	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.046	-0.003	19.884	0.009	0.009	0.000	0.000	0.000	0.000
63	A	83	ALA	0	-0.081	-0.030	22.809	0.013	0.013	0.000	0.000	0.000	0.000

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