FMO DATABASE

FMODB ID: 8926Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-182469.585245
FMO2-HF: Nuclear repulsion	162798.078419
FMO2-HF: Total energy	-19671.506825
FMO2-MP2: Total energy	-19727.137478

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.
-47.856	-44.334	0.097	-1.391	-2.227	0.011

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 : -0.825 / q_NPA : -0.943

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	0.000	-0.008	3.247	-9.730	-6.812	0.065	-1.275	-1.708	0.011
4	A	8	ALA	0	0.070	0.040	3.356	-6.012	-5.518	0.033	-0.104	-0.423	0.000
5	A	9	LEU	0	0.031	0.019	4.755	-3.752	-3.642	-0.001	-0.012	-0.096	0.000
6	A	10	ASN	0	0.009	-0.007	6.762	-3.274	-3.274	0.000	0.000	0.000	0.000
7	A	11	MET	0	0.005	0.005	7.899	-2.675	-2.675	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.027	0.031	8.877	-1.902	-1.902	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.900	0.939	10.661	-23.971	-23.971	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.001	0.006	12.399	-1.221	-1.221	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.069	0.032	12.184	-1.096	-1.096	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.965	0.976	14.977	-17.252	-17.252	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.061	-0.019	16.900	-0.832	-0.832	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.060	0.011	17.732	-0.217	-0.217	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.041	-0.015	19.424	-0.598	-0.598	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.001	-0.001	21.107	-0.426	-0.426	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.018	0.008	22.987	-0.443	-0.443	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.026	-0.010	23.691	-0.368	-0.368	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.008	-0.012	25.263	-0.338	-0.338	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.935	-0.955	27.755	9.811	9.811	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.937	0.963	28.157	-10.020	-10.020	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.018	-0.010	29.156	-0.268	-0.268	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.004	-0.007	32.070	-0.341	-0.341	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.893	-0.933	33.147	8.703	8.703	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.032	-0.027	33.960	-0.221	-0.221	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.041	-0.017	36.304	-0.227	-0.227	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.845	-0.913	38.193	7.561	7.561	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.077	-0.036	38.042	-0.228	-0.228	0.000	0.000	0.000	0.000
29	A	33	CYS	0	-0.072	-0.045	40.502	-0.245	-0.245	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.908	-0.953	42.248	6.796	6.796	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.067	0.046	44.231	-0.231	-0.231	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.058	-0.038	43.484	-0.160	-0.160	0.000	0.000	0.000	0.000
33	A	37	HIS	0	-0.056	-0.023	46.345	-0.193	-0.193	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.874	-0.942	48.171	6.110	6.110	0.000	0.000	0.000	0.000
35	A	39	HIS	0	-0.031	-0.021	48.934	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.065	-0.027	50.629	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.846	-0.911	52.321	5.434	5.434	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.917	-0.950	54.223	5.262	5.262	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.023	-0.017	55.325	-0.137	-0.137	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.007	-0.007	56.372	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.853	0.915	56.242	-5.485	-5.485	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.031	-0.008	60.298	-0.134	-0.134	0.000	0.000	0.000	0.000
43	A	47	CYS	0	-0.024	-0.022	60.413	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.046	-0.024	62.136	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.055	-0.015	64.004	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.883	0.943	65.957	-4.673	-4.673	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.005	0.015	63.638	-0.084	-0.084	0.000	0.000	0.000	0.000

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