FMO DATABASE

FMODB ID: KGZN3

Calculation Name: 2FPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9R237

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-367188.265467
FMO2-HF: Nuclear repulsion	342167.341369
FMO2-HF: Total energy	-25020.924098
FMO2-MP2: Total energy	-25094.983275

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-3.277	1.793	1.058	-2.539	-3.588	-0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.016

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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Graph Options

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	2	GLN	0	-0.068	-0.043	3.824	-3.125	0.601	-0.025	-1.929	-1.771	0.002
4	A	3	THR	0	-0.013	-0.017	5.586	0.332	0.332	0.000	0.000	0.000	0.000
5	A	4	HIS	0	0.036	0.033	8.181	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.851	0.914	11.330	-0.209	-0.209	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.028	0.030	14.113	0.002	0.002	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.013	-0.016	16.584	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.053	-0.023	20.091	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.794	0.880	20.644	-0.093	-0.093	0.000	0.000	0.000	0.000
11	A	10	PHE	0	-0.025	-0.018	19.368	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.002	-0.006	20.940	0.001	0.001	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.008	0.018	20.095	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.858	0.920	22.860	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	14	HIS	1	0.805	0.883	23.528	-0.138	-0.138	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.899	-0.957	22.354	0.141	0.141	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.910	-0.941	19.031	0.191	0.191	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.757	-0.860	17.861	0.164	0.164	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.035	-0.004	12.232	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.888	-0.942	16.614	0.105	0.105	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.072	-0.028	14.810	0.003	0.003	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.856	-0.927	17.251	0.084	0.084	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.056	-0.040	17.971	0.010	0.010	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.852	-0.917	17.401	0.109	0.109	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.700	-0.788	13.766	0.086	0.086	0.000	0.000	0.000	0.000
26	A	25	PRO	0	-0.038	-0.011	9.619	0.051	0.051	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.002	-0.008	9.291	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.026	0.018	2.593	-1.693	-0.510	1.083	-0.572	-1.694	-0.004
29	A	28	VAL	0	-0.033	-0.031	6.315	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.852	-0.892	5.876	1.498	1.498	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.026	-0.019	7.881	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.014	0.006	11.444	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.038	0.032	14.258	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.961	-0.985	17.360	0.100	0.100	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.926	-0.971	20.661	0.159	0.159	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.083	-0.045	19.954	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	36	TRP	0	0.026	0.030	18.327	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.058	-0.046	13.144	0.027	0.027	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.844	-0.925	11.928	0.288	0.288	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.034	-0.027	9.336	0.115	0.115	0.000	0.000	0.000	0.000
41	A	40	TYR	0	0.016	0.012	5.122	0.108	0.108	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.001	-0.018	8.207	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	42	MET	0	-0.023	-0.025	3.917	0.039	0.200	0.000	-0.038	-0.123	0.000
44	A	43	ARG	1	0.810	0.885	8.723	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.048	-0.041	12.398	0.007	0.007	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.002	0.019	9.667	0.023	0.023	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.019	-0.007	10.742	0.069	0.069	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.801	0.858	5.624	-1.127	-1.127	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.014	0.011	11.762	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.029	0.019	13.835	0.040	0.040	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.019	-0.016	12.937	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.016	0.012	17.677	0.015	0.015	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.073	0.036	17.377	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.050	-0.032	18.017	0.011	0.011	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.039	-0.015	19.004	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.007	0.009	14.390	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.033	-0.004	15.851	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.873	-0.928	12.641	0.321	0.321	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.063	-0.036	10.649	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.064	-0.031	11.342	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)