FMO DATABASE

FMODB ID: KGJQ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-307436.2519
FMO2-HF: Nuclear repulsion	285523.395727
FMO2-HF: Total energy	-21912.856174
FMO2-MP2: Total energy	-21978.782881

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.
-0.514	1.026	0.062	-0.574	-1.029	0.001

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 : -0.030 / q_NPA : -0.030

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	-0.022	-0.019	3.039	-0.258	1.103	0.056	-0.529	-0.888	0.001
4	A	6	HIS	0	0.021	0.010	5.726	0.053	0.053	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.791	0.860	9.537	0.297	0.297	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.001	0.006	12.640	0.043	0.043	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.024	0.010	15.442	0.005	0.005	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.886	0.932	18.423	0.082	0.082	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.007	0.000	19.965	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.018	0.024	20.005	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.002	-0.014	21.565	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.052	0.035	21.487	0.004	0.004	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.022	-0.041	22.479	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.947	0.955	22.336	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.888	-0.913	23.847	0.071	0.071	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.010	0.002	23.386	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.007	0.000	20.388	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.012	0.023	18.684	0.006	0.006	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.057	-0.031	15.166	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.025	-0.006	18.670	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.031	-0.007	14.404	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.953	0.968	18.221	0.087	0.087	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.916	0.921	17.886	0.113	0.113	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.822	-0.889	16.564	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.008	0.020	14.155	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.022	0.012	8.645	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.038	-0.017	9.431	0.076	0.076	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.009	-0.003	3.725	-0.261	-0.082	0.006	-0.045	-0.141	0.000
29	A	31	GLN	0	0.039	0.003	5.322	0.084	0.084	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.826	0.901	5.184	-0.598	-0.598	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.048	0.026	7.917	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.898	-0.940	9.530	1.045	1.045	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.890	-0.954	11.778	0.171	0.171	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.013	-0.009	14.514	0.012	0.012	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.011	0.007	17.971	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.020	0.013	19.298	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.042	-0.025	16.950	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.047	0.030	10.643	0.043	0.043	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.927	0.981	11.636	-0.458	-0.458	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.011	0.011	9.371	0.102	0.102	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.001	-0.013	8.075	0.012	0.012	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.063	0.025	9.759	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.055	0.041	11.064	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.883	0.929	11.997	0.030	0.030	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.890	0.947	14.544	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.033	0.006	11.976	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.003	0.014	13.758	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.004	-0.002	14.130	0.030	0.030	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.003	-0.015	14.425	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.061	0.031	15.807	0.028	0.028	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.020	-0.003	13.984	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.881	-0.930	16.021	0.019	0.019	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.092	-0.049	17.856	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.041	-0.014	11.501	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.804	-0.872	13.562	-0.242	-0.242	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.783	-0.849	7.247	-0.196	-0.196	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.044	-0.023	7.544	-0.147	-0.147	0.000	0.000	0.000	0.000

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