FMO DATABASE

FMODB ID: YZ552

Calculation Name: 3MA5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MA5

Chain ID: C

ChEMBL ID:

UniProt ID: Q2S6C5

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	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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-635551.56173
FMO2-HF: Nuclear repulsion	600350.939363
FMO2-HF: Total energy	-35200.622368
FMO2-MP2: Total energy	-35305.754488

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(C:60:ASP)

Summations of interaction energy for fragment #1(C:60:ASP)

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.
37.018	27.439	42.948	-18.717	-14.649	0.166

Interaction energy analysis for fragmet #1(C:60:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.814 / q_NPA : -0.892

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	C	62	PHE	0	-0.024	-0.006	1.918	-30.335	-27.857	10.166	-6.107	-6.537	0.060
4	C	63	THR	0	-0.049	-0.065	1.622	-51.899	-65.167	32.705	-12.108	-7.328	0.100
5	C	64	ARG	1	0.743	0.831	3.599	-54.530	-53.390	0.078	-0.500	-0.717	0.006
6	C	65	TYR	0	0.024	0.014	6.107	-6.685	-6.685	0.000	0.000	0.000	0.000
7	C	66	ALA	0	-0.030	-0.018	6.516	-5.728	-5.728	0.000	0.000	0.000	0.000
8	C	67	LEU	0	-0.007	-0.016	7.751	-5.246	-5.246	0.000	0.000	0.000	0.000
9	C	68	ALA	0	-0.003	0.009	9.830	-3.436	-3.436	0.000	0.000	0.000	0.000
10	C	69	GLN	0	0.019	0.007	10.900	-4.458	-4.458	0.000	0.000	0.000	0.000
11	C	70	GLU	-1	-0.843	-0.901	11.965	19.591	19.591	0.000	0.000	0.000	0.000
12	C	71	HIS	0	-0.043	-0.030	13.097	-2.899	-2.899	0.000	0.000	0.000	0.000
13	C	72	LEU	0	-0.018	-0.006	15.988	-1.184	-1.184	0.000	0.000	0.000	0.000
14	C	73	LYS	1	0.825	0.902	14.098	-22.652	-22.652	0.000	0.000	0.000	0.000
15	C	74	HIS	0	-0.078	-0.038	16.461	-1.803	-1.803	0.000	0.000	0.000	0.000
16	C	75	ASP	-1	-0.804	-0.862	20.287	13.291	13.291	0.000	0.000	0.000	0.000
17	C	76	ASN	0	-0.024	0.011	18.311	-0.137	-0.137	0.000	0.000	0.000	0.000
18	C	77	ALA	0	0.073	0.025	18.978	0.747	0.747	0.000	0.000	0.000	0.000
19	C	78	SER	0	0.020	0.007	19.315	0.563	0.563	0.000	0.000	0.000	0.000
20	C	79	ARG	1	0.853	0.913	15.524	-15.943	-15.943	0.000	0.000	0.000	0.000
21	C	80	ALA	0	0.066	0.035	14.590	1.166	1.166	0.000	0.000	0.000	0.000
22	C	81	LEU	0	-0.024	-0.004	14.750	1.053	1.053	0.000	0.000	0.000	0.000
23	C	82	ALA	0	0.008	0.007	15.199	0.521	0.521	0.000	0.000	0.000	0.000
24	C	83	LEU	0	-0.013	0.000	9.032	0.516	0.516	0.000	0.000	0.000	0.000
25	C	84	PHE	0	0.000	-0.012	11.055	1.875	1.875	0.000	0.000	0.000	0.000
26	C	85	GLU	-1	-0.760	-0.854	13.134	16.461	16.461	0.000	0.000	0.000	0.000
27	C	86	GLU	-1	-0.877	-0.919	8.517	28.774	28.774	0.000	0.000	0.000	0.000
28	C	87	LEU	0	-0.043	-0.025	6.476	1.277	1.277	0.000	0.000	0.000	0.000
29	C	88	VAL	0	-0.024	0.001	10.042	0.415	0.415	0.000	0.000	0.000	0.000
30	C	89	GLU	-1	-0.981	-0.984	12.948	18.459	18.459	0.000	0.000	0.000	0.000
31	C	90	THR	0	-0.058	-0.060	8.053	-0.776	-0.776	0.000	0.000	0.000	0.000
32	C	91	ASP	-1	-0.841	-0.880	5.585	43.498	43.498	0.000	0.000	0.000	0.000
33	C	92	PRO	0	0.036	0.034	8.885	0.374	0.374	0.000	0.000	0.000	0.000
34	C	93	ASP	-1	-0.859	-0.920	9.680	28.290	28.290	0.000	0.000	0.000	0.000
35	C	94	TYR	0	0.002	0.000	4.973	0.785	0.856	-0.001	-0.002	-0.067	0.000
36	C	95	VAL	0	0.028	-0.006	9.320	-0.798	-0.798	0.000	0.000	0.000	0.000
37	C	96	GLY	0	-0.022	-0.009	10.612	-1.506	-1.506	0.000	0.000	0.000	0.000
38	C	97	THR	0	-0.028	-0.023	10.477	-0.233	-0.233	0.000	0.000	0.000	0.000
39	C	98	TYR	0	-0.020	-0.024	12.160	-1.873	-1.873	0.000	0.000	0.000	0.000
40	C	99	TYR	0	-0.052	-0.041	15.543	-1.454	-1.454	0.000	0.000	0.000	0.000
41	C	100	HIS	0	0.019	0.003	14.519	-0.694	-0.694	0.000	0.000	0.000	0.000
42	C	101	LEU	0	-0.002	0.015	15.684	-0.766	-0.766	0.000	0.000	0.000	0.000
43	C	102	GLY	0	0.074	0.039	17.362	-0.964	-0.964	0.000	0.000	0.000	0.000
44	C	103	LYS	1	0.728	0.847	19.876	-14.687	-14.687	0.000	0.000	0.000	0.000
45	C	104	LEU	0	-0.048	-0.020	18.223	-0.685	-0.685	0.000	0.000	0.000	0.000
46	C	105	TYR	0	-0.055	-0.076	19.931	-0.493	-0.493	0.000	0.000	0.000	0.000
47	C	106	GLU	-1	-0.715	-0.825	23.179	12.366	12.366	0.000	0.000	0.000	0.000
48	C	107	ARG	1	0.701	0.821	22.562	-13.996	-13.996	0.000	0.000	0.000	0.000
49	C	108	LEU	0	-0.074	-0.045	22.777	-0.174	-0.174	0.000	0.000	0.000	0.000
50	C	109	ASP	-1	-0.916	-0.950	26.702	10.391	10.391	0.000	0.000	0.000	0.000
51	C	110	ARG	1	0.760	0.876	21.377	-14.186	-14.186	0.000	0.000	0.000	0.000
52	C	111	THR	0	0.033	-0.003	25.949	0.603	0.603	0.000	0.000	0.000	0.000
53	C	112	ASP	-1	-0.895	-0.942	27.250	10.697	10.697	0.000	0.000	0.000	0.000
54	C	113	ASP	-1	-0.783	-0.883	23.587	12.871	12.871	0.000	0.000	0.000	0.000
55	C	114	ALA	0	-0.036	-0.004	22.658	0.779	0.779	0.000	0.000	0.000	0.000
56	C	115	ILE	0	-0.014	-0.001	23.092	0.497	0.497	0.000	0.000	0.000	0.000
57	C	116	ASP	-1	-0.886	-0.942	23.863	12.447	12.447	0.000	0.000	0.000	0.000
58	C	117	THR	0	-0.081	-0.053	18.124	0.809	0.809	0.000	0.000	0.000	0.000
59	C	118	TYR	0	-0.041	-0.057	19.534	1.083	1.083	0.000	0.000	0.000	0.000
60	C	119	ALA	0	-0.024	0.002	21.432	0.159	0.159	0.000	0.000	0.000	0.000
61	C	120	GLN	0	-0.007	-0.010	18.656	0.405	0.405	0.000	0.000	0.000	0.000
62	C	121	GLY	0	0.039	0.017	16.909	0.651	0.651	0.000	0.000	0.000	0.000
63	C	122	ILE	0	-0.055	-0.046	17.835	0.393	0.393	0.000	0.000	0.000	0.000
64	C	123	GLU	-1	-0.858	-0.894	20.114	13.369	13.369	0.000	0.000	0.000	0.000
65	C	124	VAL	0	0.024	0.008	14.446	-0.006	-0.006	0.000	0.000	0.000	0.000
66	C	125	ALA	0	-0.044	-0.029	16.458	0.594	0.594	0.000	0.000	0.000	0.000
67	C	126	ARG	1	0.673	0.813	17.429	-13.808	-13.808	0.000	0.000	0.000	0.000
68	C	127	GLU	-1	-0.900	-0.937	17.599	14.063	14.063	0.000	0.000	0.000	0.000
69	C	128	GLU	-1	-0.923	-0.960	12.855	21.548	21.548	0.000	0.000	0.000	0.000
70	C	129	GLY	0	-0.056	-0.004	13.596	1.686	1.686	0.000	0.000	0.000	0.000
71	C	130	THR	0	-0.085	-0.079	15.437	-0.909	-0.909	0.000	0.000	0.000	0.000
72	C	131	GLN	0	0.054	0.004	17.896	0.071	0.071	0.000	0.000	0.000	0.000
73	C	132	LYS	1	0.814	0.901	14.394	-21.369	-21.369	0.000	0.000	0.000	0.000
74	C	133	ASP	-1	-0.709	-0.801	15.398	20.439	20.439	0.000	0.000	0.000	0.000
75	C	134	LEU	0	0.063	0.032	18.133	-0.403	-0.403	0.000	0.000	0.000	0.000
76	C	135	SER	0	-0.058	-0.031	20.904	-0.857	-0.857	0.000	0.000	0.000	0.000
77	C	136	GLU	-1	-0.875	-0.918	19.267	16.119	16.119	0.000	0.000	0.000	0.000
78	C	137	LEU	0	-0.022	-0.009	17.097	-0.374	-0.374	0.000	0.000	0.000	0.000
79	C	138	GLN	0	-0.042	-0.024	21.441	-0.833	-0.833	0.000	0.000	0.000	0.000
80	C	139	ASP	-1	-0.915	-0.951	25.043	11.363	11.363	0.000	0.000	0.000	0.000
81	C	140	ALA	0	-0.085	-0.041	22.885	-0.429	-0.429	0.000	0.000	0.000	0.000
82	C	141	LYS	1	0.827	0.894	24.802	-11.849	-11.849	0.000	0.000	0.000	0.000
83	C	142	LEU	0	0.024	0.017	26.214	-0.429	-0.429	0.000	0.000	0.000	0.000
84	C	143	LYS	1	0.887	0.927	27.836	-11.440	-11.440	0.000	0.000	0.000	0.000
85	C	144	ALA	0	-0.004	0.006	26.806	-0.334	-0.334	0.000	0.000	0.000	0.000
86	C	145	GLU	-1	-0.794	-0.881	28.909	10.767	10.767	0.000	0.000	0.000	0.000
87	C	146	GLY	0	-0.034	-0.011	31.585	-0.359	-0.359	0.000	0.000	0.000	0.000
88	C	147	LEU	0	-0.155	-0.081	32.598	-0.311	-0.311	0.000	0.000	0.000	0.000
89	C	148	GLU	-1	-0.945	-0.953	32.156	9.122	9.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:60:ASP)