FMO DATABASE

FMODB ID: 5J6JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-356173.48811
FMO2-HF: Nuclear repulsion	331641.131421
FMO2-HF: Total energy	-24532.356688
FMO2-MP2: Total energy	-24605.895041

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.
-29.346	-26.916	-0.02	-1.194	-1.217	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 : -0.952

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	7	GLY	0	0.055	0.022	3.837	-1.509	0.921	-0.020	-1.194	-1.217	0.007
4	A	8	LEU	0	-0.017	-0.012	5.801	-3.322	-3.322	0.000	0.000	0.000	0.000
5	A	9	PRO	0	0.054	0.030	7.069	-1.003	-1.003	0.000	0.000	0.000	0.000
6	A	10	SER	0	0.037	0.005	8.458	-0.755	-0.755	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.057	0.038	11.637	-0.742	-0.742	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.925	0.964	5.989	-37.506	-37.506	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.022	0.001	9.001	2.125	2.125	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.053	0.027	11.561	-1.087	-1.087	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.018	0.005	12.359	-1.285	-1.285	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.061	-0.032	9.389	-0.432	-0.432	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.028	0.019	13.669	-0.949	-0.949	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.026	0.000	16.839	-0.861	-0.861	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.750	0.859	13.304	-20.047	-20.047	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.842	-0.908	15.652	17.880	17.880	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.046	-0.014	18.808	-1.085	-1.085	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.028	-0.008	18.958	-0.207	-0.207	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.011	-0.003	21.081	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.012	-0.008	20.235	0.453	0.453	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.821	-0.888	23.251	10.598	10.598	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.014	-0.012	22.920	0.677	0.677	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.848	0.934	24.757	-10.933	-10.933	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.031	0.005	25.839	0.449	0.449	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.014	-0.017	26.697	-0.178	-0.178	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.064	-0.060	29.647	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.016	0.018	31.286	-0.254	-0.254	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.856	-0.881	32.422	8.884	8.884	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.068	-0.082	28.696	0.255	0.255	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.041	0.002	28.211	-0.353	-0.353	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.022	-0.007	27.625	0.435	0.435	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.018	0.008	26.571	-0.389	-0.389	0.000	0.000	0.000	0.000
33	A	37	THR	0	0.005	0.015	22.983	0.403	0.403	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.004	0.011	19.383	-0.350	-0.350	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.808	0.860	21.775	-10.399	-10.399	0.000	0.000	0.000	0.000
36	A	40	TRP	0	-0.001	0.003	20.869	0.246	0.246	0.000	0.000	0.000	0.000
37	A	41	GLN	0	-0.004	-0.022	14.542	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.840	-0.915	20.025	12.632	12.632	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.012	-0.022	19.053	0.392	0.392	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.827	-0.895	20.987	11.290	11.290	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.037	-0.020	23.448	-0.397	-0.397	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.037	-0.004	20.776	0.661	0.661	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.024	0.027	23.384	-0.573	-0.573	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.042	-0.023	24.546	0.476	0.476	0.000	0.000	0.000	0.000
45	A	49	VAL	0	-0.006	-0.005	26.499	-0.397	-0.397	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.745	-0.839	28.402	9.449	9.449	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.891	-0.961	30.768	9.211	9.211	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.134	-0.073	32.833	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.804	-0.890	31.278	9.726	9.726	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.861	0.941	33.744	-8.724	-8.724	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.023	-0.019	30.638	0.444	0.444	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.005	-0.006	29.827	-0.405	-0.405	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.002	0.006	28.017	0.390	0.390	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.009	-0.003	25.704	-0.301	-0.301	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.845	0.897	25.799	-10.407	-10.407	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.045	0.015	19.672	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.022	-0.009	23.567	0.148	0.148	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.017	-0.009	25.399	-0.184	-0.184	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.024	-0.002	21.998	-0.232	-0.232	0.000	0.000	0.000	0.000
60	A	64	ALA	0	-0.040	-0.008	23.905	0.208	0.208	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.026	-0.026	20.938	0.593	0.593	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.015	0.004	18.711	-0.552	-0.552	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.009	0.000	19.101	1.054	1.054	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.002	0.007	17.753	-0.676	-0.676	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.881	0.950	20.694	-11.352	-11.352	0.000	0.000	0.000	0.000

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