FMO DATABASE

FMODB ID: MNM1Z

Calculation Name: 4EUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EUY

Chain ID: A

ChEMBL ID:

UniProt ID: Q73E61

Base Structure: X-ray

Registration Date: 2023-09-20

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-631642.505084
FMO2-HF: Nuclear repulsion	595512.314675
FMO2-HF: Total energy	-36130.190409
FMO2-MP2: Total energy	-36234.852947

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:9:GLU)

Summations of interaction energy for fragment #1(A:9:GLU)

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.
63.208	67.381	2.817	-3.142	-3.85	0.004

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.956

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	11	ALA	0	-0.053	-0.038	3.679	-16.416	-13.339	0.024	-1.572	-1.529	0.007
4	A	12	THR	0	-0.003	-0.005	2.280	-4.111	-3.504	2.792	-1.487	-1.913	-0.003
5	A	13	TYR	0	-0.013	-0.010	3.939	-7.356	-6.867	0.001	-0.083	-0.408	0.000
6	A	14	ILE	0	-0.053	-0.036	7.013	-3.006	-3.006	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.878	-0.909	5.511	38.140	38.140	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.925	-0.950	8.339	24.218	24.218	0.000	0.000	0.000	0.000
9	A	17	GLN	0	-0.108	-0.056	10.745	-2.341	-2.341	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.034	-0.026	13.504	-1.287	-1.287	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.010	-0.006	14.724	0.517	0.517	0.000	0.000	0.000	0.000
12	A	20	VAL	0	0.060	0.048	11.416	-0.258	-0.258	0.000	0.000	0.000	0.000
13	A	21	LEU	0	0.015	-0.003	14.508	-0.288	-0.288	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.002	-0.003	8.755	0.249	0.249	0.000	0.000	0.000	0.000
15	A	23	PHE	0	-0.017	-0.006	13.152	-1.512	-1.512	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.008	-0.003	11.679	0.714	0.714	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.924	0.948	14.760	-17.651	-17.651	0.000	0.000	0.000	0.000
18	A	26	THR	0	0.013	0.015	16.232	1.213	1.213	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.932	-0.968	18.666	16.010	16.010	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.007	0.016	20.659	-0.494	-0.494	0.000	0.000	0.000	0.000
21	A	29	CYS	0	-0.004	0.004	21.015	-0.178	-0.178	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.022	0.024	24.520	0.088	0.088	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.031	-0.005	24.608	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.851	-0.911	22.924	13.191	13.191	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.057	-0.037	24.327	-0.133	-0.133	0.000	0.000	0.000	0.000
26	A	35	MET	0	-0.009	-0.019	23.500	-0.193	-0.193	0.000	0.000	0.000	0.000
27	A	36	LEU	0	0.028	0.033	19.387	0.032	0.032	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.921	0.961	22.467	-10.646	-10.646	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.902	0.943	25.621	-10.158	-10.158	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.044	0.015	20.236	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	40	ASN	0	0.017	-0.008	21.433	0.414	0.414	0.000	0.000	0.000	0.000
32	A	41	TYR	0	-0.079	-0.011	23.589	-0.193	-0.193	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.056	0.029	24.672	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.014	-0.019	19.918	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.960	-0.965	23.973	10.659	10.659	0.000	0.000	0.000	0.000
36	A	45	ASN	0	-0.116	-0.063	26.681	-0.437	-0.437	0.000	0.000	0.000	0.000
37	A	46	TYR	0	-0.090	-0.078	23.913	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.003	-0.016	23.050	0.228	0.228	0.000	0.000	0.000	0.000
39	A	48	TYR	0	-0.039	-0.017	21.032	0.427	0.427	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.001	0.007	18.035	0.474	0.474	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.870	-0.909	12.744	22.025	22.025	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.829	0.910	15.122	-17.015	-17.015	0.000	0.000	0.000	0.000
43	A	52	ILE	0	0.044	0.024	8.887	0.210	0.210	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.904	-0.953	12.423	16.352	16.352	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.017	0.005	8.416	1.211	1.211	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.036	-0.018	11.915	-1.513	-1.513	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.007	-0.008	11.565	1.194	1.194	0.000	0.000	0.000	0.000
48	A	57	GLN	0	0.031	-0.008	14.632	-0.482	-0.482	0.000	0.000	0.000	0.000
49	A	58	ASP	-1	-0.933	-0.972	17.294	13.630	13.630	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.045	-0.009	15.204	-0.221	-0.221	0.000	0.000	0.000	0.000
51	A	69	PHE	0	0.008	-0.017	16.243	-0.455	-0.455	0.000	0.000	0.000	0.000
52	A	70	THR	0	0.016	0.027	20.452	0.157	0.157	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.018	0.047	19.372	0.723	0.723	0.000	0.000	0.000	0.000
54	A	72	PRO	0	0.010	-0.027	19.222	-0.764	-0.764	0.000	0.000	0.000	0.000
55	A	73	THR	0	-0.042	-0.047	16.117	-0.502	-0.502	0.000	0.000	0.000	0.000
56	A	74	VAL	0	0.012	0.016	16.567	0.717	0.717	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.023	0.000	12.262	-0.622	-0.622	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.014	0.014	15.255	0.417	0.417	0.000	0.000	0.000	0.000
59	A	77	PHE	0	0.036	0.009	10.947	-0.168	-0.168	0.000	0.000	0.000	0.000
60	A	78	TYR	0	0.014	0.010	14.011	-0.339	-0.339	0.000	0.000	0.000	0.000
61	A	79	ASN	0	0.005	-0.004	13.672	-0.316	-0.316	0.000	0.000	0.000	0.000
62	A	80	GLY	0	0.142	0.076	10.332	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	81	LYS	1	0.769	0.885	11.133	-18.373	-18.373	0.000	0.000	0.000	0.000
64	A	82	GLU	-1	-0.851	-0.920	13.470	17.691	17.691	0.000	0.000	0.000	0.000
65	A	83	ILE	0	-0.059	-0.040	14.715	-0.819	-0.819	0.000	0.000	0.000	0.000
66	A	84	LEU	0	0.003	0.008	17.595	-0.821	-0.821	0.000	0.000	0.000	0.000
67	A	85	ARG	1	0.908	0.961	14.558	-16.599	-16.599	0.000	0.000	0.000	0.000
68	A	86	GLU	-1	-0.858	-0.916	19.001	11.245	11.245	0.000	0.000	0.000	0.000
69	A	87	SER	0	0.004	-0.039	19.969	0.704	0.704	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.866	0.968	21.758	-13.318	-13.318	0.000	0.000	0.000	0.000
71	A	89	PHE	0	-0.040	-0.048	24.106	-0.261	-0.261	0.000	0.000	0.000	0.000
72	A	90	ILE	0	-0.002	0.005	21.250	0.041	0.041	0.000	0.000	0.000	0.000
73	A	91	SER	0	0.011	0.013	25.293	-0.372	-0.372	0.000	0.000	0.000	0.000
74	A	92	LEU	0	0.000	-0.014	25.263	0.279	0.279	0.000	0.000	0.000	0.000
75	A	93	GLU	-1	-0.846	-0.902	27.176	9.459	9.459	0.000	0.000	0.000	0.000
76	A	94	ASN	0	0.051	0.011	25.856	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	95	LEU	0	0.002	0.040	20.608	0.195	0.195	0.000	0.000	0.000	0.000
78	A	96	GLU	-1	-0.823	-0.874	24.215	10.594	10.594	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.870	0.928	26.580	-9.349	-9.349	0.000	0.000	0.000	0.000
80	A	98	THR	0	-0.028	-0.068	21.955	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	99	ILE	0	0.010	0.009	21.521	0.213	0.213	0.000	0.000	0.000	0.000
82	A	100	GLN	0	0.041	0.012	23.557	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	101	LEU	0	-0.169	-0.082	24.782	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	102	PHE	0	-0.094	-0.096	20.825	0.162	0.162	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.951	-0.889	24.568	9.533	9.533	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)