FMO DATABASE

FMODB ID: QVZ5Y

Calculation Name: 6B29-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6B29

Chain ID: A

ChEMBL ID:

UniProt ID: Q96MF2

Base Structure: X-ray

Registration Date: 2023-09-23

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-307988.198233
FMO2-HF: Nuclear repulsion	286075.438795
FMO2-HF: Total energy	-21912.759437
FMO2-MP2: Total energy	-21978.718936

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-0.95	1.018	0.29	-0.767	-1.491	0

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.028

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	5	VAL	0	-0.012	-0.007	3.201	0.011	1.591	0.100	-0.641	-1.039	0.001
4	A	6	HIS	0	0.028	0.012	5.278	0.076	0.110	-0.001	-0.004	-0.029	0.000
5	A	7	ARG	1	0.800	0.872	8.968	0.374	0.374	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.000	0.007	12.166	0.038	0.038	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.029	0.017	14.854	0.012	0.012	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.903	0.942	17.913	0.139	0.139	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.009	-0.011	19.475	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.032	0.027	19.574	0.006	0.006	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.006	-0.008	20.830	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.031	0.027	21.251	0.004	0.004	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.012	-0.016	22.182	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.945	0.949	22.227	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.896	-0.919	23.766	0.033	0.033	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.013	-0.006	23.500	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.009	0.002	20.592	0.009	0.009	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.012	0.023	18.782	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.052	-0.030	14.781	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.021	-0.007	18.361	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.024	0.000	13.527	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.943	0.965	17.501	0.117	0.117	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.888	0.913	17.237	0.148	0.148	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.825	-0.897	16.062	-0.211	-0.211	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.018	0.009	13.272	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.032	0.016	8.147	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.042	-0.016	8.621	0.093	0.093	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.023	-0.012	2.760	-0.463	-0.109	0.191	-0.122	-0.423	-0.001
29	A	31	GLN	0	0.042	0.013	5.290	0.082	0.082	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.847	0.910	5.305	-0.433	-0.433	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.018	0.009	7.451	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.879	-0.928	9.115	0.601	0.601	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.912	-0.968	11.526	0.070	0.070	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.007	0.003	13.997	0.023	0.023	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.010	0.003	17.639	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.021	0.020	18.947	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.054	-0.033	16.922	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.050	0.028	10.647	0.030	0.030	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.939	0.987	11.709	-0.276	-0.276	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.025	0.019	9.297	0.032	0.032	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.017	-0.021	7.158	0.041	0.041	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.062	0.018	8.752	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.045	0.033	10.448	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.876	0.928	11.189	0.052	0.052	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.932	0.967	13.680	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.014	-0.001	11.594	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.006	0.009	13.554	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.006	-0.003	14.100	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.003	-0.011	14.266	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.065	0.032	15.933	0.015	0.015	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.041	0.005	13.659	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.900	-0.937	15.902	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.116	-0.063	17.644	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.028	-0.008	11.294	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.823	-0.882	13.266	-0.291	-0.291	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.771	-0.849	7.260	-0.734	-0.734	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.032	-0.021	7.967	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)