FMO DATABASE

FMODB ID: 76Q5K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-370466.949761
FMO2-HF: Nuclear repulsion	342265.644988
FMO2-HF: Total energy	-28201.304773
FMO2-MP2: Total energy	-28274.110317

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.
-13.188	-6.428	15.324	-4.021	-18.067	-0.044

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 : -0.018 / q_NPA : 0.009

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	-0.005	2.697	-4.096	0.680	1.878	-2.454	-4.200	-0.002
4	A	4	TYR	0	-0.002	-0.011	5.016	0.033	0.096	-0.001	-0.010	-0.052	0.000
5	A	5	ARG	1	1.004	0.998	8.568	1.115	1.115	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.144	-0.084	11.144	0.100	0.100	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.036	0.011	14.869	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.012	0.009	18.007	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.022	0.015	18.315	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.003	0.005	18.509	0.045	0.045	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.081	0.047	12.972	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.058	-0.017	12.688	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.965	0.986	8.277	0.773	0.773	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.045	-0.019	7.213	0.364	0.364	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.032	0.008	3.807	-0.707	-0.516	0.000	-0.062	-0.129	0.000
16	A	17	CYS	0	-0.025	0.017	2.698	-0.569	1.470	1.109	-0.861	-2.288	0.000
17	A	18	SER	0	-0.010	-0.038	3.746	-0.751	-0.405	0.001	-0.165	-0.183	-0.001
18	A	19	ALA	0	0.029	0.001	5.127	-0.636	-0.549	-0.001	-0.004	-0.081	0.000
19	A	20	GLU	-1	-0.858	-0.911	6.202	-0.639	-0.639	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.934	-0.938	5.142	-2.737	-2.737	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.042	0.020	2.912	-3.726	-2.440	0.393	-0.615	-1.064	-0.006
22	A	23	PHE	0	-0.043	-0.024	2.535	-2.120	-0.988	1.379	-0.922	-1.589	-0.016
23	A	25	TYR	0	-0.006	-0.011	4.692	0.632	0.727	-0.001	-0.009	-0.085	0.000
24	A	26	LYS	1	0.913	0.937	8.474	0.087	0.087	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.063	0.040	11.450	0.110	0.110	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.060	-0.042	14.482	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.014	0.013	17.765	0.053	0.053	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.783	0.852	21.175	0.158	0.158	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.025	0.002	23.673	0.021	0.021	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.015	0.006	23.722	0.010	0.010	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.021	-0.011	22.408	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.951	-0.959	19.065	-0.442	-0.442	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.947	0.963	15.742	0.356	0.356	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.014	0.012	14.199	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.032	-0.022	9.958	0.054	0.054	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.021	0.003	7.951	0.054	0.054	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.020	-0.005	5.382	0.786	0.786	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.871	0.930	5.973	0.940	0.940	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.020	-0.004	8.425	0.233	0.233	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.029	-0.028	8.242	-0.308	-0.308	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.027	0.022	10.273	0.102	0.102	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.781	-0.870	12.266	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.033	-0.013	14.673	0.014	0.014	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.794	-0.884	17.786	-0.098	-0.098	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.017	-0.002	20.694	0.019	0.019	0.000	0.000	0.000	0.000
46	A	49	TRP	0	0.058	0.014	23.649	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.023	0.009	24.280	0.010	0.010	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.003	0.017	18.314	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	52	TYR	0	0.015	0.016	15.451	0.036	0.036	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.021	-0.037	11.559	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.832	0.919	11.354	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	56	CYS	0	-0.024	0.015	5.360	-0.172	-0.172	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.054	0.021	3.209	-1.728	-1.309	0.023	-0.129	-0.314	0.000
54	A	58	THR	0	0.003	-0.006	3.152	1.312	1.846	2.124	-0.417	-2.241	-0.003
55	A	59	ASN	0	0.087	0.031	2.135	-3.588	-4.344	8.194	-2.136	-5.303	-0.016
56	A	60	LEU	0	-0.053	-0.026	2.747	2.506	-0.946	0.226	3.763	-0.538	0.000
57	A	62	ASN	0	-0.014	0.007	6.965	-0.172	-0.172	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.045	-0.020	8.681	-0.266	-0.266	0.000	0.000	0.000	0.000

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