FMO DATABASE

FMODB ID: 4JZJN

Calculation Name: 3HFO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HFO

Chain ID: A

ChEMBL ID:

UniProt ID: P74112

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	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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355742.134022
FMO2-HF: Nuclear repulsion	331210.103099
FMO2-HF: Total energy	-24532.030923
FMO2-MP2: Total energy	-24605.582802

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:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-27.017	-24.627	-0.018	-1.203	-1.168	0.007

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.949

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

Sort

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	7	GLY	0	0.062	0.026	3.837	-1.482	0.908	-0.018	-1.203	-1.168	0.007
4	A	8	LEU	0	-0.010	-0.008	5.709	-3.231	-3.231	0.000	0.000	0.000	0.000
5	A	9	PRO	0	0.046	0.022	6.766	-1.227	-1.227	0.000	0.000	0.000	0.000
6	A	10	SER	0	0.038	0.008	8.461	-0.877	-0.877	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.060	0.044	11.656	-0.755	-0.755	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.939	0.969	5.873	-35.149	-35.149	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.005	-0.018	9.060	2.037	2.037	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.063	0.032	11.587	-1.003	-1.003	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.025	0.007	12.371	-1.339	-1.339	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.070	-0.036	9.575	-0.313	-0.313	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.026	0.023	13.713	-0.881	-0.881	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.028	-0.001	16.883	-0.850	-0.850	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.807	0.898	13.609	-19.625	-19.625	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.893	-0.942	16.097	17.370	17.370	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.059	-0.022	18.857	-0.930	-0.930	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.020	-0.007	18.919	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.017	-0.005	21.119	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.014	-0.010	20.272	0.434	0.434	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.857	-0.907	23.276	10.530	10.530	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.010	-0.010	22.982	0.659	0.659	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.867	0.951	24.761	-10.828	-10.828	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.022	0.003	25.844	0.437	0.437	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.008	-0.019	26.488	-0.170	-0.170	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.019	-0.008	29.645	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.013	0.016	31.287	-0.253	-0.253	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.902	-0.933	32.421	8.777	8.777	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.072	-0.089	28.671	0.302	0.302	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.046	0.000	28.188	-0.353	-0.353	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.023	-0.007	27.647	0.425	0.425	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.021	0.010	26.598	-0.380	-0.380	0.000	0.000	0.000	0.000
33	A	37	THR	0	0.008	0.019	23.111	0.537	0.537	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.005	0.005	19.468	-0.344	-0.344	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.920	0.961	21.816	-10.460	-10.460	0.000	0.000	0.000	0.000
36	A	40	TRP	0	0.007	0.009	20.906	0.245	0.245	0.000	0.000	0.000	0.000
37	A	41	GLN	0	0.002	-0.022	14.614	-0.232	-0.232	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.853	-0.927	19.996	12.558	12.558	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.011	-0.019	18.954	0.380	0.380	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.933	-0.953	20.987	11.659	11.659	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.047	-0.031	23.483	-0.396	-0.396	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.034	-0.006	20.863	0.637	0.637	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.019	0.019	23.411	-0.569	-0.569	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.046	-0.022	24.580	0.463	0.463	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.000	-0.006	26.530	-0.365	-0.365	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.765	-0.868	28.438	9.387	9.387	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.887	-0.958	30.802	9.062	9.062	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.128	-0.053	32.870	-0.267	-0.267	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.916	-0.979	32.158	9.382	9.382	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.868	0.945	33.785	-8.602	-8.602	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.023	-0.025	30.548	0.450	0.450	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.011	-0.005	29.914	-0.395	-0.395	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.003	0.003	28.131	0.385	0.385	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.005	0.000	25.686	-0.310	-0.310	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.966	0.973	25.819	-10.222	-10.222	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.048	0.017	19.709	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.018	-0.008	23.577	0.137	0.137	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.021	-0.007	25.305	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.027	-0.003	21.951	-0.241	-0.241	0.000	0.000	0.000	0.000
60	A	64	ALA	0	-0.037	-0.008	23.903	0.205	0.205	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.010	-0.023	20.943	0.526	0.526	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.020	0.010	18.566	-0.547	-0.547	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.009	-0.007	19.109	1.035	1.035	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.012	0.015	17.803	-0.670	-0.670	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.884	0.958	20.715	-11.294	-11.294	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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