FMO DATABASE

FMODB ID: JQ3R9

Calculation Name: 1QX8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QX8

Chain ID: A

ChEMBL ID:

UniProt ID: P03051

Base Structure: X-ray

Registration Date: 2023-09-21

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	47
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-183056.485924
FMO2-HF: Nuclear repulsion	163384.555204
FMO2-HF: Total energy	-19671.93072
FMO2-MP2: Total energy	-19727.592978

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-56.155	-53.022	0.037	-1.323	-1.845	0.006

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.747 / q_NPA : -0.859

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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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	7	THR	0	0.011	0.003	3.654	-12.123	-9.590	0.031	-1.171	-1.393	0.006
4	A	8	ALA	0	0.053	0.035	3.534	-6.575	-6.099	0.007	-0.141	-0.341	0.000
5	A	9	LEU	0	0.029	0.017	5.187	-4.323	-4.199	-0.001	-0.011	-0.111	0.000
6	A	10	ASN	0	0.009	-0.002	7.097	-4.846	-4.846	0.000	0.000	0.000	0.000
7	A	11	MET	0	0.024	0.017	8.095	-2.726	-2.726	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.041	0.027	9.259	-2.048	-2.048	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.870	0.931	9.998	-26.787	-26.787	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.007	0.013	12.714	-1.303	-1.303	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.085	0.053	12.389	-1.197	-1.197	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.957	0.983	15.312	-17.596	-17.596	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.038	-0.028	17.192	-0.911	-0.911	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.044	0.020	17.253	-0.299	-0.299	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.045	-0.031	19.415	-0.654	-0.654	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.011	-0.010	21.121	-0.477	-0.477	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.015	0.001	22.627	-0.482	-0.482	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.021	-0.009	24.203	-0.408	-0.408	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.014	-0.018	25.225	-0.389	-0.389	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.897	-0.931	27.603	10.121	10.121	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.772	0.852	28.553	-10.210	-10.210	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.029	-0.015	29.074	-0.269	-0.269	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.010	0.005	31.785	-0.375	-0.375	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.791	-0.871	33.450	9.011	9.011	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.043	-0.023	34.116	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.003	0.000	36.479	-0.226	-0.226	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.846	-0.923	38.358	7.831	7.831	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.061	-0.034	38.246	-0.247	-0.247	0.000	0.000	0.000	0.000
29	A	33	CYS	0	-0.044	-0.022	40.299	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.937	-0.968	42.204	6.991	6.991	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.013	0.010	44.249	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.059	-0.042	43.388	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	37	HIS	0	-0.079	-0.042	46.496	-0.184	-0.184	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.829	-0.906	48.324	6.147	6.147	0.000	0.000	0.000	0.000
35	A	39	HIS	0	-0.040	-0.020	48.516	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.028	-0.010	50.789	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.789	-0.873	52.526	5.519	5.519	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.924	-0.953	54.432	5.251	5.251	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.006	0.021	55.154	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.006	-0.003	56.455	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.833	0.884	55.717	-5.623	-5.623	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.030	-0.030	59.737	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	47	CYS	0	-0.037	-0.029	60.392	-0.111	-0.111	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.017	-0.004	62.049	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.015	0.000	64.048	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.791	0.884	65.838	-4.755	-4.755	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.009	0.017	63.879	-0.088	-0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)