FMO DATABASE

FMODB ID: 63J8Z

Calculation Name: 1Q2H-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-313137.874279
FMO2-HF: Nuclear repulsion	287748.79716
FMO2-HF: Total energy	-25389.077119
FMO2-MP2: Total energy	-25463.354579

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:20:ACE )

Summations of interaction energy for fragment #1(A:20:ACE )

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.
0.791	1.5	0.001	-0.219	-0.491	0

Interaction energy analysis for fragmet #1(A:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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].
3	A	22	ASP	-1	-0.829	-0.910	3.871	-0.593	0.116	0.001	-0.219	-0.491
4	A	23	TRP	0	0.060	0.020	6.177	0.427	0.427	0.000	0.000	0.000
5	A	24	ARG	1	0.900	0.946	8.633	0.573	0.573	0.000	0.000	0.000
6	A	25	GLN	0	0.018	0.002	9.558	0.123	0.123	0.000	0.000	0.000
7	A	26	PHE	0	0.007	0.006	9.633	0.123	0.123	0.000	0.000	0.000
8	A	27	CYS	0	-0.035	-0.025	11.405	0.146	0.146	0.000	0.000	0.000
9	A	28	GLU	-1	-0.871	-0.930	14.189	-0.353	-0.353	0.000	0.000	0.000
10	A	29	LEU	0	0.001	-0.001	12.643	0.060	0.060	0.000	0.000	0.000
11	A	30	HIS	0	-0.014	-0.002	13.998	0.086	0.086	0.000	0.000	0.000
12	A	31	ALA	0	0.000	0.008	17.695	0.044	0.044	0.000	0.000	0.000
13	A	32	GLN	0	-0.030	-0.014	19.258	0.024	0.024	0.000	0.000	0.000
14	A	33	ALA	0	-0.004	-0.002	20.026	0.028	0.028	0.000	0.000	0.000
15	A	34	ALA	0	0.016	0.005	21.738	0.024	0.024	0.000	0.000	0.000
16	A	35	ALA	0	-0.002	0.000	23.741	0.020	0.020	0.000	0.000	0.000
17	A	36	VAL	0	-0.021	-0.015	24.369	0.016	0.016	0.000	0.000	0.000
18	A	37	ASP	-1	-0.895	-0.940	26.104	-0.107	-0.107	0.000	0.000	0.000
19	A	38	PHE	0	0.037	-0.004	27.931	0.014	0.014	0.000	0.000	0.000
20	A	39	ALA	0	0.030	0.026	29.381	0.010	0.010	0.000	0.000	0.000
21	A	40	HIS	0	0.027	0.009	29.139	0.014	0.014	0.000	0.000	0.000
22	A	41	LYS	1	0.841	0.917	30.970	0.104	0.104	0.000	0.000	0.000
23	A	42	PHE	0	0.009	0.022	33.779	0.006	0.006	0.000	0.000	0.000
24	A	43	CYS	0	0.008	-0.004	34.707	0.006	0.006	0.000	0.000	0.000
25	A	44	ARG	1	0.911	0.952	34.432	0.084	0.084	0.000	0.000	0.000
26	A	45	PHE	0	0.030	0.019	38.202	0.004	0.004	0.000	0.000	0.000
27	A	46	LEU	0	0.012	0.002	39.338	0.004	0.004	0.000	0.000	0.000
28	A	47	ARG	1	0.876	0.950	40.833	0.061	0.061	0.000	0.000	0.000
29	A	48	ASP	-1	-0.931	-0.961	42.519	-0.053	-0.053	0.000	0.000	0.000
30	A	49	ASN	0	-0.092	-0.039	43.208	0.005	0.005	0.000	0.000	0.000
31	A	50	PRO	0	0.062	0.028	45.258	-0.001	-0.001	0.000	0.000	0.000
32	A	51	ALA	0	-0.038	-0.008	46.608	0.000	0.000	0.000	0.000	0.000
33	A	52	TYR	0	-0.025	-0.031	42.947	0.000	0.000	0.000	0.000	0.000
34	A	53	ASP	-1	-0.972	-0.977	42.434	-0.064	-0.064	0.000	0.000	0.000
35	A	54	THR	0	0.026	0.012	43.002	0.002	0.002	0.000	0.000	0.000
36	A	55	PRO	0	-0.012	-0.028	42.275	-0.003	-0.003	0.000	0.000	0.000
37	A	56	ASP	-1	-0.861	-0.914	41.059	-0.056	-0.056	0.000	0.000	0.000
38	A	57	ALA	0	-0.036	-0.008	39.520	-0.003	-0.003	0.000	0.000	0.000
39	A	58	GLY	0	0.052	0.018	36.111	-0.003	-0.003	0.000	0.000	0.000
40	A	59	ALA	0	-0.005	-0.002	34.783	-0.006	-0.006	0.000	0.000	0.000
41	A	60	SER	0	-0.002	-0.009	35.023	-0.002	-0.002	0.000	0.000	0.000
42	A	61	PHE	0	0.011	0.001	35.178	-0.001	-0.001	0.000	0.000	0.000
43	A	62	SER	0	-0.049	-0.021	30.659	-0.004	-0.004	0.000	0.000	0.000
44	A	63	ARG	1	0.950	0.968	30.711	0.082	0.082	0.000	0.000	0.000
45	A	64	HIS	0	0.033	0.030	31.817	-0.002	-0.002	0.000	0.000	0.000
46	A	65	PHE	0	-0.009	-0.004	26.578	0.000	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.015	-0.015	27.273	-0.004	-0.004	0.000	0.000	0.000
48	A	67	ALA	0	-0.014	-0.009	27.565	-0.004	-0.004	0.000	0.000	0.000
49	A	68	ASN	0	0.063	0.032	29.431	0.004	0.004	0.000	0.000	0.000
50	A	69	PHE	0	-0.048	-0.016	21.851	-0.001	-0.001	0.000	0.000	0.000
51	A	70	LEU	0	-0.020	-0.023	22.836	-0.005	-0.005	0.000	0.000	0.000
52	A	71	ASP	-1	-0.901	-0.934	25.594	-0.074	-0.074	0.000	0.000	0.000
53	A	72	VAL	0	0.017	0.001	27.139	0.003	0.003	0.000	0.000	0.000
54	A	73	PHE	0	-0.058	-0.021	18.254	-0.002	-0.002	0.000	0.000	0.000
55	A	74	GLY	0	0.000	-0.006	23.555	0.002	0.002	0.000	0.000	0.000
56	A	75	GLU	-1	-0.959	-0.991	24.563	-0.052	-0.052	0.000	0.000	0.000
57	A	76	GLU	-1	-0.897	-0.955	24.432	-0.062	-0.062	0.000	0.000	0.000
58	A	77	VAL	0	-0.013	0.002	20.034	0.005	0.005	0.000	0.000	0.000
59	A	78	ARG	1	0.916	0.949	22.601	0.059	0.059	0.000	0.000	0.000
60	A	79	ARG	1	0.946	0.977	24.966	0.054	0.054	0.000	0.000	0.000
61	A	80	VAL	0	0.004	-0.007	21.883	0.007	0.007	0.000	0.000	0.000
62	A	81	LEU	0	-0.062	-0.022	19.260	0.008	0.008	0.000	0.000	0.000
63	A	82	VAL	0	-0.068	-0.021	23.231	0.010	0.010	0.000	0.000	0.000
64	A	83	ALA	0	-0.069	-0.022	26.344	0.006	0.006	0.000	0.000	0.000
65	A	84	NME	0	0.004	0.009	24.175	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE )