FMO DATABASE

FMODB ID: MN4JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-371065.165138
FMO2-HF: Nuclear repulsion	342864.133583
FMO2-HF: Total energy	-28201.031555
FMO2-MP2: Total energy	-28273.830323

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.
-16.225	-7.135	11.982	-4.569	-16.5	-0.042

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 : -0.044 / q_NPA : -0.027

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	3	CYS	0	-0.024	0.001	2.840	-3.116	-0.194	2.813	-1.808	-3.928	-0.005
4	A	4	TYR	0	-0.003	-0.013	5.006	0.412	0.484	-0.001	-0.011	-0.059	0.000
5	A	5	ARG	1	1.008	0.997	8.425	0.908	0.908	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.143	-0.082	11.055	0.141	0.141	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.028	0.003	14.754	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.014	0.012	17.952	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.006	-0.003	18.945	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.034	0.026	18.431	0.050	0.050	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.078	0.051	12.899	-0.074	-0.074	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.062	-0.023	12.776	0.050	0.050	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.991	0.993	8.317	0.157	0.157	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.044	-0.018	7.199	0.436	0.436	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.040	0.012	3.407	-0.868	-0.652	0.003	-0.069	-0.151	0.000
16	A	17	CYS	0	0.002	0.033	2.637	-1.205	0.911	1.292	-0.900	-2.507	0.000
17	A	18	SER	0	0.003	-0.006	3.829	-0.431	-0.109	0.001	-0.127	-0.195	-0.001
18	A	19	ALA	0	0.033	0.003	5.076	-0.791	-0.719	-0.001	-0.005	-0.066	0.000
19	A	20	GLU	-1	-0.867	-0.927	6.295	-0.923	-0.923	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.974	-0.983	4.833	-3.341	-3.341	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.044	0.019	2.941	-3.950	-2.553	0.264	-0.670	-0.991	-0.007
22	A	23	PHE	0	-0.042	-0.017	2.519	-2.520	-1.305	1.499	-0.989	-1.724	-0.016
23	A	25	TYR	0	-0.017	-0.015	4.414	0.723	0.834	0.000	-0.017	-0.094	0.000
24	A	26	LYS	1	0.920	0.948	8.216	0.364	0.364	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.069	0.038	11.120	0.123	0.123	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.061	-0.039	14.219	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.037	0.032	17.466	0.052	0.052	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.783	0.861	20.914	0.282	0.282	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.024	-0.003	23.357	0.027	0.027	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.023	0.009	23.369	0.013	0.013	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.012	-0.008	22.116	0.009	0.009	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.996	-0.985	18.738	-0.554	-0.554	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.929	0.954	15.451	0.414	0.414	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.042	0.030	13.814	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.046	-0.028	9.708	0.030	0.030	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.014	-0.003	7.926	0.152	0.152	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.026	0.001	5.255	0.944	0.944	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.885	0.948	6.042	1.135	1.135	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.027	-0.015	8.386	0.246	0.246	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.046	-0.027	8.009	-0.338	-0.338	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.031	0.028	10.152	0.094	0.094	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.837	-0.916	11.978	-0.435	-0.435	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.042	-0.022	14.424	0.037	0.037	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.818	-0.901	17.538	-0.239	-0.239	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.014	-0.003	20.415	0.029	0.029	0.000	0.000	0.000	0.000
46	A	49	TRP	0	0.064	0.022	23.394	0.002	0.002	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.030	0.013	24.152	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.012	0.006	18.089	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	52	TYR	0	0.027	0.021	14.887	0.025	0.025	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.014	-0.032	11.410	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.943	0.985	10.754	0.230	0.230	0.000	0.000	0.000	0.000
52	A	56	CYS	0	-0.052	-0.002	5.155	0.059	0.059	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.051	0.020	2.931	-2.038	-1.520	0.062	-0.157	-0.423	0.000
54	A	58	THR	0	-0.004	-0.014	3.286	1.075	2.053	1.682	-0.621	-2.039	-0.003
55	A	59	ASN	0	0.110	0.042	2.106	-4.870	-3.463	4.233	-1.801	-3.838	-0.010
56	A	60	LEU	0	-0.052	-0.023	2.806	1.581	-0.675	0.135	2.606	-0.485	0.000
57	A	62	ASN	0	-0.027	-0.003	6.584	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.047	-0.025	8.228	-0.121	-0.121	0.000	0.000	0.000	0.000

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