FMO DATABASE

FMODB ID: 3QV1L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-310093.872827
FMO2-HF: Nuclear repulsion	284875.544253
FMO2-HF: Total energy	-25218.328574
FMO2-MP2: Total energy	-25292.053345

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.
0.614	2.204	-0.021	-0.57	-1	0.003

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 : 0.016 / q_NPA : -0.019

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	0.056	0.028	3.801	-0.737	0.742	-0.020	-0.564	-0.896	0.003
4	A	24	ARG	1	0.846	0.906	6.022	0.715	0.715	0.000	0.000	0.000	0.000
5	A	25	GLN	0	0.024	0.005	6.091	0.282	0.282	0.000	0.000	0.000	0.000
6	A	26	PHE	0	0.010	0.014	4.719	0.086	0.197	-0.001	-0.006	-0.104	0.000
7	A	27	CYS	0	-0.012	-0.006	6.687	0.237	0.237	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.836	-0.906	10.181	-0.121	-0.121	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.005	-0.001	7.905	0.082	0.082	0.000	0.000	0.000	0.000
10	A	30	HIS	0	-0.032	-0.020	7.967	0.113	0.113	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.006	0.004	12.414	0.043	0.043	0.000	0.000	0.000	0.000
12	A	32	GLN	0	-0.029	-0.014	14.532	0.054	0.054	0.000	0.000	0.000	0.000
13	A	33	ALA	0	-0.001	0.000	14.627	0.025	0.025	0.000	0.000	0.000	0.000
14	A	34	ALA	0	0.011	0.004	16.442	0.019	0.019	0.000	0.000	0.000	0.000
15	A	35	ALA	0	0.002	0.002	18.567	0.016	0.016	0.000	0.000	0.000	0.000
16	A	36	VAL	0	-0.012	-0.012	19.596	0.015	0.015	0.000	0.000	0.000	0.000
17	A	37	ASP	-1	-0.828	-0.904	20.783	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	38	PHE	0	0.020	-0.003	22.573	0.009	0.009	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.041	0.030	24.244	0.006	0.006	0.000	0.000	0.000	0.000
20	A	40	HIS	0	0.022	0.012	23.993	0.007	0.007	0.000	0.000	0.000	0.000
21	A	41	LYS	1	0.782	0.878	24.366	0.080	0.080	0.000	0.000	0.000	0.000
22	A	42	PHE	0	0.002	0.017	28.508	0.003	0.003	0.000	0.000	0.000	0.000
23	A	43	CYS	0	-0.001	-0.010	29.637	0.005	0.005	0.000	0.000	0.000	0.000
24	A	44	ARG	1	0.912	0.951	29.364	0.035	0.035	0.000	0.000	0.000	0.000
25	A	45	PHE	0	0.022	0.016	32.853	0.002	0.002	0.000	0.000	0.000	0.000
26	A	46	LEU	0	0.011	0.005	34.184	0.001	0.001	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.898	0.956	36.061	0.020	0.020	0.000	0.000	0.000	0.000
28	A	48	ASP	-1	-0.938	-0.963	37.062	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	49	ASN	0	-0.095	-0.046	37.897	0.001	0.001	0.000	0.000	0.000	0.000
30	A	50	PRO	0	0.065	0.029	40.097	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.049	-0.011	41.513	0.000	0.000	0.000	0.000	0.000	0.000
32	A	52	TYR	0	-0.015	-0.027	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.960	-0.974	37.473	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	54	THR	0	0.007	0.006	38.344	0.002	0.002	0.000	0.000	0.000	0.000
35	A	55	PRO	0	-0.006	-0.022	37.819	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	56	ASP	-1	-0.875	-0.926	36.937	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	57	ALA	0	-0.010	0.014	35.221	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	58	GLY	0	0.057	0.021	31.547	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.010	0.009	30.337	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	60	SER	0	-0.009	-0.018	30.866	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	61	PHE	0	0.012	0.002	30.389	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	62	SER	0	-0.040	-0.033	26.199	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.942	0.966	26.292	0.102	0.102	0.000	0.000	0.000	0.000
44	A	64	HIS	0	0.033	0.031	27.714	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	65	PHE	0	-0.005	-0.005	21.703	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	66	ALA	0	-0.007	-0.011	23.098	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.014	-0.007	23.357	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	68	ASN	0	0.035	0.016	25.257	0.000	0.000	0.000	0.000	0.000	0.000
49	A	69	PHE	0	-0.031	-0.006	17.048	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.024	-0.021	18.936	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.904	-0.935	21.422	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	72	VAL	0	0.011	-0.009	22.519	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.042	-0.015	13.869	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.000	-0.004	19.306	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.974	-0.993	20.565	-0.182	-0.182	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.836	-0.910	20.164	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	77	VAL	0	-0.005	0.004	15.913	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.924	0.957	18.511	0.255	0.255	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.882	0.934	21.295	0.179	0.179	0.000	0.000	0.000	0.000
60	A	80	VAL	0	-0.010	-0.017	17.636	0.011	0.011	0.000	0.000	0.000	0.000
61	A	81	LEU	0	-0.057	-0.018	15.912	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.069	-0.022	19.857	0.010	0.010	0.000	0.000	0.000	0.000
63	A	83	ALA	0	-0.054	-0.012	22.418	0.018	0.018	0.000	0.000	0.000	0.000

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