FMO DATABASE

FMODB ID: 2N98R

Calculation Name: 1F94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F94

Chain ID: A

ChEMBL ID:

UniProt ID: P81782

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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-369288.648287
FMO2-HF: Nuclear repulsion	341087.192406
FMO2-HF: Total energy	-28201.455882
FMO2-MP2: Total energy	-28274.28594

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:1:MET)

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

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.
-15.351	-5.795	11.388	-4.886	-16.055	-0.04

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.023

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	3	CYS	0	-0.029	-0.001	2.622	-4.234	0.255	1.687	-2.297	-3.879	-0.004
4	A	4	TYR	0	-0.017	-0.013	5.082	0.063	0.115	-0.001	-0.008	-0.043	0.000
5	A	5	ARG	1	0.969	0.987	8.759	1.111	1.111	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.106	-0.058	11.402	0.119	0.119	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.027	0.002	15.167	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.021	0.009	18.381	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.032	0.023	18.797	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.009	-0.003	18.835	0.045	0.045	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.071	0.045	13.150	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.039	-0.017	12.821	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.944	0.979	8.251	0.848	0.848	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.032	-0.024	7.388	0.429	0.429	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.033	0.018	3.581	-0.577	-0.292	0.004	-0.098	-0.191	0.000
16	A	17	CYS	0	-0.033	-0.005	2.587	-0.805	1.481	0.931	-0.901	-2.316	0.000
17	A	18	SER	0	0.016	-0.027	3.675	-0.861	-0.439	0.003	-0.208	-0.217	-0.001
18	A	19	ALA	0	-0.003	-0.021	4.986	-0.781	-0.690	-0.001	-0.006	-0.084	0.000
19	A	20	GLU	-1	-0.838	-0.900	6.188	-0.577	-0.577	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.905	-0.919	4.836	-2.476	-2.476	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.018	0.003	2.793	-4.312	-3.026	0.621	-0.724	-1.182	-0.008
22	A	23	PHE	0	-0.028	-0.017	2.797	-1.462	-0.088	0.603	-0.804	-1.172	-0.012
23	A	25	TYR	0	-0.004	-0.012	4.701	0.590	0.680	-0.001	-0.008	-0.081	0.000
24	A	26	LYS	1	0.885	0.924	8.527	0.102	0.102	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.077	0.046	11.746	0.108	0.108	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.068	-0.044	14.778	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.000	-0.005	18.139	0.056	0.056	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.785	0.863	21.555	0.159	0.159	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.030	-0.002	24.193	0.021	0.021	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.009	0.004	24.378	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.031	-0.013	22.742	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.901	-0.931	19.656	-0.429	-0.429	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.936	0.957	16.414	0.368	0.368	0.000	0.000	0.000	0.000
34	A	36	TRP	0	-0.011	0.005	14.276	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.015	-0.011	10.293	0.054	0.054	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.034	0.011	8.229	0.069	0.069	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.004	-0.012	5.325	0.789	0.789	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.850	0.921	6.068	1.080	1.080	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.001	0.004	8.508	0.261	0.261	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.034	-0.013	8.427	-0.245	-0.245	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.026	0.015	10.351	0.106	0.106	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.778	-0.858	12.612	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.039	-0.022	14.913	0.010	0.010	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.823	-0.900	18.061	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.014	0.010	21.168	0.012	0.012	0.000	0.000	0.000	0.000
46	A	49	TRP	0	0.057	0.012	24.280	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.020	0.008	24.908	0.009	0.009	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.000	0.012	18.858	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	52	TYR	0	0.024	0.023	15.638	0.035	0.035	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.023	-0.042	11.988	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.811	0.901	11.552	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	CYS	0	-0.056	-0.003	5.677	-0.231	-0.231	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.063	0.034	3.289	-1.459	-1.158	0.016	-0.091	-0.226	0.000
54	A	58	THR	0	0.025	0.001	3.136	0.825	1.158	1.723	-0.321	-1.734	0.003
55	A	59	ASN	0	0.071	0.024	2.259	-4.022	-4.004	5.677	-1.218	-4.477	-0.018
56	A	60	LEU	0	-0.053	-0.024	2.946	0.717	-0.754	0.126	1.798	-0.453	0.000
57	A	62	ASN	0	-0.031	-0.013	7.144	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.004	0.012	8.766	-0.230	-0.230	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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