FMO DATABASE

FMODB ID: 98ZY2

Calculation Name: 4M78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M78

Chain ID: A

ChEMBL ID:

UniProt ID: P38203

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-382251.633587
FMO2-HF: Nuclear repulsion	356712.624673
FMO2-HF: Total energy	-25539.008914
FMO2-MP2: Total energy	-25614.897528

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.
-0.945	3.071	0.32	-2.073	-2.264	0.002

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 : 0.034 / 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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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	ALA	0	0.051	0.029	2.990	-2.919	1.014	0.321	-2.061	-2.194	0.002
4	A	4	THR	0	-0.003	0.003	4.605	0.403	0.486	-0.001	-0.012	-0.070	0.000
5	A	5	LEU	0	0.043	0.026	7.903	0.152	0.152	0.000	0.000	0.000	0.000
6	A	6	LYS	1	1.003	0.975	10.407	0.410	0.410	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.871	-0.930	9.692	-0.211	-0.211	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.008	-0.002	10.618	0.071	0.071	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.075	-0.030	15.187	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.021	-0.017	17.163	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.858	0.940	16.201	0.179	0.179	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.799	0.903	20.798	0.105	0.105	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	-0.003	17.364	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.015	-0.012	19.243	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.002	-0.002	18.756	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.049	-0.022	19.298	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.040	0.015	19.991	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	-0.009	20.623	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.880	-0.936	22.876	-0.180	-0.180	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.029	-0.015	24.428	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.803	-0.882	25.416	-0.121	-0.121	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.079	-0.044	24.389	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.001	-0.003	23.790	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.040	-0.028	23.648	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.007	0.003	23.176	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.009	0.007	22.462	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.054	0.053	15.714	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.021	-0.018	20.041	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.044	0.018	18.921	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.018	0.002	12.101	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.772	-0.859	16.109	-0.566	-0.566	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.971	0.972	10.706	1.401	1.401	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.095	-0.051	13.193	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.031	0.011	12.634	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.025	-0.011	15.650	0.085	0.085	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.022	-0.020	16.183	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.027	-0.012	19.959	0.033	0.033	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.010	0.005	20.441	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.028	-0.009	23.884	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.045	-0.041	26.461	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.042	0.025	26.178	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.014	-0.008	27.780	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.062	0.025	28.109	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.919	0.952	23.852	0.133	0.133	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.008	-0.001	29.399	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.016	-0.014	32.148	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.824	0.904	31.866	0.079	0.079	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.818	-0.861	33.519	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.080	-0.053	32.240	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.033	0.026	29.206	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.011	-0.019	30.180	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.933	0.985	30.621	0.089	0.089	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.023	-0.005	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.014	0.019	26.792	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.005	0.003	23.814	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.024	0.016	21.507	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.990	0.984	21.750	0.308	0.308	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.091	0.035	18.568	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.098	-0.057	18.908	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.867	-0.907	20.858	-0.265	-0.265	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.077	-0.040	16.721	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.001	0.021	17.505	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.030	-0.024	14.701	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.028	0.012	14.194	0.030	0.030	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.012	0.002	14.156	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.015	-0.010	14.487	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.006	0.005	17.058	0.025	0.025	0.000	0.000	0.000	0.000

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