FMO DATABASE

FMODB ID: NN17Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-182824.951282
FMO2-HF: Nuclear repulsion	163153.133609
FMO2-HF: Total energy	-19671.817673
FMO2-MP2: Total energy	-19727.464003

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.
-56.054	-52.111	0.103	-1.773	-2.272	0.01

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 : -0.782 / q_NPA : -0.890

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	0.002	-0.008	3.242	-12.010	-8.738	0.052	-1.614	-1.710	0.010
4	A	8	ALA	0	0.061	0.034	3.215	-7.194	-6.658	0.052	-0.141	-0.446	0.000
5	A	9	LEU	0	0.028	0.022	4.680	-4.529	-4.394	-0.001	-0.018	-0.116	0.000
6	A	10	ASN	0	0.013	-0.007	6.704	-4.518	-4.518	0.000	0.000	0.000	0.000
7	A	11	MET	0	0.008	0.010	7.774	-2.913	-2.913	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.028	0.026	8.794	-2.158	-2.158	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.885	0.933	10.543	-26.187	-26.187	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.010	0.011	12.294	-1.334	-1.334	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.071	0.037	12.261	-1.219	-1.219	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.963	0.977	14.901	-17.695	-17.695	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.054	-0.020	16.809	-0.810	-0.810	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.057	0.010	17.449	-0.328	-0.328	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.045	-0.017	19.389	-0.670	-0.670	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.002	-0.004	21.235	-0.468	-0.468	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.012	0.005	22.642	-0.421	-0.421	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.026	-0.010	24.045	-0.398	-0.398	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.001	-0.006	25.287	-0.367	-0.367	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.940	-0.957	27.666	10.117	10.117	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.811	0.880	28.436	-9.960	-9.960	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.043	-0.020	28.967	-0.290	-0.290	0.000	0.000	0.000	0.000
23	A	27	ASN	0	0.002	-0.005	31.749	-0.358	-0.358	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.753	-0.846	33.286	8.983	8.983	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.043	-0.028	34.197	-0.236	-0.236	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.026	-0.012	36.217	-0.237	-0.237	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.837	-0.913	38.104	7.747	7.747	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.075	-0.036	37.971	-0.237	-0.237	0.000	0.000	0.000	0.000
29	A	33	CYS	0	-0.049	-0.038	40.305	-0.210	-0.210	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.925	-0.954	42.152	6.940	6.940	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.036	0.032	44.134	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.063	-0.040	43.299	-0.171	-0.171	0.000	0.000	0.000	0.000
33	A	37	HIS	0	-0.079	-0.046	46.251	-0.199	-0.199	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.830	-0.914	48.079	6.172	6.172	0.000	0.000	0.000	0.000
35	A	39	HIS	0	-0.043	-0.022	48.629	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.056	-0.026	50.491	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.797	-0.877	52.231	5.511	5.511	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.944	-0.960	54.133	5.268	5.268	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.008	0.008	55.275	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.011	0.001	56.304	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.832	0.898	55.646	-5.599	-5.599	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.013	-0.013	59.762	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	47	CYS	0	-0.057	-0.043	60.276	-0.101	-0.101	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.047	-0.026	61.882	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.049	-0.013	63.912	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.854	0.930	65.858	-4.740	-4.740	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.004	0.020	63.565	-0.089	-0.089	0.000	0.000	0.000	0.000

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