FMO DATABASE

FMODB ID: 5217Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-634985.617618
FMO2-HF: Nuclear repulsion	599785.616103
FMO2-HF: Total energy	-35200.001515
FMO2-MP2: Total energy	-35305.265255

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.
78.854	83.365	12.331	-7.714	-9.127	0.078

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 : -0.909 / q_NPA : -0.966

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	0.028	0.012	1.848	-33.200	-32.704	11.478	-5.855	-6.119	0.066
4	C	63	THR	0	-0.006	-0.006	2.395	-19.425	-15.834	0.854	-1.803	-2.643	0.012
5	C	64	ARG	1	0.793	0.872	4.245	-44.683	-44.350	0.000	-0.054	-0.278	0.000
6	C	65	TYR	0	0.021	0.015	6.186	-5.308	-5.308	0.000	0.000	0.000	0.000
7	C	66	ALA	0	-0.042	-0.030	7.144	-4.660	-4.660	0.000	0.000	0.000	0.000
8	C	67	LEU	0	-0.021	-0.022	7.993	-4.161	-4.161	0.000	0.000	0.000	0.000
9	C	68	ALA	0	-0.012	-0.006	10.084	-2.945	-2.945	0.000	0.000	0.000	0.000
10	C	69	GLN	0	0.007	-0.004	11.313	-3.772	-3.772	0.000	0.000	0.000	0.000
11	C	70	GLU	-1	-0.832	-0.896	13.164	17.856	17.856	0.000	0.000	0.000	0.000
12	C	71	HIS	0	-0.059	-0.032	13.335	-2.424	-2.424	0.000	0.000	0.000	0.000
13	C	72	LEU	0	0.006	0.003	16.301	-1.056	-1.056	0.000	0.000	0.000	0.000
14	C	73	LYS	1	0.801	0.902	14.918	-21.029	-21.029	0.000	0.000	0.000	0.000
15	C	74	HIS	0	-0.067	-0.031	17.491	-1.439	-1.439	0.000	0.000	0.000	0.000
16	C	75	ASP	-1	-0.845	-0.891	20.895	12.580	12.580	0.000	0.000	0.000	0.000
17	C	76	ASN	0	-0.013	0.028	18.686	-0.268	-0.268	0.000	0.000	0.000	0.000
18	C	77	ALA	0	0.058	-0.005	19.310	0.811	0.811	0.000	0.000	0.000	0.000
19	C	78	SER	0	0.033	-0.002	19.907	0.289	0.289	0.000	0.000	0.000	0.000
20	C	79	ARG	1	0.874	0.940	16.230	-15.030	-15.030	0.000	0.000	0.000	0.000
21	C	80	ALA	0	0.043	0.025	15.094	0.967	0.967	0.000	0.000	0.000	0.000
22	C	81	LEU	0	0.006	-0.004	14.999	1.066	1.066	0.000	0.000	0.000	0.000
23	C	82	ALA	0	-0.028	-0.002	15.454	0.234	0.234	0.000	0.000	0.000	0.000
24	C	83	LEU	0	-0.006	-0.001	9.389	0.579	0.579	0.000	0.000	0.000	0.000
25	C	84	PHE	0	0.005	-0.003	11.491	1.436	1.436	0.000	0.000	0.000	0.000
26	C	85	GLU	-1	-0.763	-0.852	13.146	16.505	16.505	0.000	0.000	0.000	0.000
27	C	86	GLU	-1	-0.872	-0.919	9.339	26.226	26.226	0.000	0.000	0.000	0.000
28	C	87	LEU	0	-0.037	-0.024	6.663	1.805	1.805	0.000	0.000	0.000	0.000
29	C	88	VAL	0	-0.037	-0.007	10.335	0.796	0.796	0.000	0.000	0.000	0.000
30	C	89	GLU	-1	-0.992	-0.993	12.944	18.903	18.903	0.000	0.000	0.000	0.000
31	C	90	THR	0	-0.046	-0.053	8.219	-0.526	-0.526	0.000	0.000	0.000	0.000
32	C	91	ASP	-1	-0.893	-0.913	6.091	42.355	42.355	0.000	0.000	0.000	0.000
33	C	92	PRO	0	0.028	0.021	9.312	0.375	0.375	0.000	0.000	0.000	0.000
34	C	93	ASP	-1	-0.875	-0.932	10.454	27.409	27.409	0.000	0.000	0.000	0.000
35	C	94	TYR	0	-0.012	0.014	4.895	0.563	0.654	-0.001	-0.002	-0.087	0.000
36	C	95	VAL	0	0.027	-0.012	9.358	-1.379	-1.379	0.000	0.000	0.000	0.000
37	C	96	GLY	0	-0.028	-0.022	10.579	-1.316	-1.316	0.000	0.000	0.000	0.000
38	C	97	THR	0	0.012	0.000	10.326	-0.582	-0.582	0.000	0.000	0.000	0.000
39	C	98	TYR	0	0.007	-0.009	12.120	-1.922	-1.922	0.000	0.000	0.000	0.000
40	C	99	TYR	0	-0.032	-0.022	15.704	-1.300	-1.300	0.000	0.000	0.000	0.000
41	C	100	HIS	0	0.037	0.005	14.515	-0.312	-0.312	0.000	0.000	0.000	0.000
42	C	101	LEU	0	-0.017	0.007	15.547	-0.689	-0.689	0.000	0.000	0.000	0.000
43	C	102	GLY	0	0.064	0.023	17.198	-0.905	-0.905	0.000	0.000	0.000	0.000
44	C	103	LYS	1	0.757	0.862	19.990	-14.170	-14.170	0.000	0.000	0.000	0.000
45	C	104	LEU	0	-0.044	-0.010	18.338	-0.714	-0.714	0.000	0.000	0.000	0.000
46	C	105	TYR	0	-0.030	-0.061	20.351	-0.584	-0.584	0.000	0.000	0.000	0.000
47	C	106	GLU	-1	-0.711	-0.806	23.319	12.004	12.004	0.000	0.000	0.000	0.000
48	C	107	ARG	1	0.725	0.841	22.715	-13.552	-13.552	0.000	0.000	0.000	0.000
49	C	108	LEU	0	-0.113	-0.066	23.026	-0.262	-0.262	0.000	0.000	0.000	0.000
50	C	109	ASP	-1	-0.938	-0.961	26.741	10.148	10.148	0.000	0.000	0.000	0.000
51	C	110	ARG	1	0.783	0.901	21.964	-13.611	-13.611	0.000	0.000	0.000	0.000
52	C	111	THR	0	0.054	-0.007	26.219	0.560	0.560	0.000	0.000	0.000	0.000
53	C	112	ASP	-1	-0.897	-0.937	27.473	10.393	10.393	0.000	0.000	0.000	0.000
54	C	113	ASP	-1	-0.797	-0.891	24.072	12.367	12.367	0.000	0.000	0.000	0.000
55	C	114	ALA	0	-0.045	-0.020	22.864	0.725	0.725	0.000	0.000	0.000	0.000
56	C	115	ILE	0	0.000	-0.003	22.912	0.639	0.639	0.000	0.000	0.000	0.000
57	C	116	ASP	-1	-0.919	-0.949	24.119	12.225	12.225	0.000	0.000	0.000	0.000
58	C	117	THR	0	-0.077	-0.048	18.245	0.815	0.815	0.000	0.000	0.000	0.000
59	C	118	TYR	0	-0.047	-0.063	19.633	1.020	1.020	0.000	0.000	0.000	0.000
60	C	119	ALA	0	-0.016	0.004	21.201	0.237	0.237	0.000	0.000	0.000	0.000
61	C	120	GLN	0	0.012	0.004	18.610	0.493	0.493	0.000	0.000	0.000	0.000
62	C	121	GLY	0	0.031	0.020	16.979	0.684	0.684	0.000	0.000	0.000	0.000
63	C	122	ILE	0	-0.053	-0.037	17.911	0.425	0.425	0.000	0.000	0.000	0.000
64	C	123	GLU	-1	-0.842	-0.890	20.013	13.287	13.287	0.000	0.000	0.000	0.000
65	C	124	VAL	0	0.038	0.018	14.398	0.048	0.048	0.000	0.000	0.000	0.000
66	C	125	ALA	0	-0.044	-0.026	16.350	0.706	0.706	0.000	0.000	0.000	0.000
67	C	126	ARG	1	0.690	0.829	17.330	-13.786	-13.786	0.000	0.000	0.000	0.000
68	C	127	GLU	-1	-0.925	-0.962	17.518	14.305	14.305	0.000	0.000	0.000	0.000
69	C	128	GLU	-1	-0.952	-0.972	12.882	22.811	22.811	0.000	0.000	0.000	0.000
70	C	129	GLY	0	-0.086	-0.004	14.254	1.132	1.132	0.000	0.000	0.000	0.000
71	C	130	THR	0	-0.060	-0.089	15.363	-1.087	-1.087	0.000	0.000	0.000	0.000
72	C	131	GLN	0	0.039	0.005	17.791	-0.296	-0.296	0.000	0.000	0.000	0.000
73	C	132	LYS	1	0.850	0.900	14.482	-20.979	-20.979	0.000	0.000	0.000	0.000
74	C	133	ASP	-1	-0.729	-0.796	15.366	20.666	20.666	0.000	0.000	0.000	0.000
75	C	134	LEU	0	0.050	0.029	18.001	-0.412	-0.412	0.000	0.000	0.000	0.000
76	C	135	SER	0	-0.048	-0.048	20.965	-0.698	-0.698	0.000	0.000	0.000	0.000
77	C	136	GLU	-1	-0.891	-0.921	18.746	15.979	15.979	0.000	0.000	0.000	0.000
78	C	137	LEU	0	-0.039	-0.020	17.242	-0.533	-0.533	0.000	0.000	0.000	0.000
79	C	138	GLN	0	-0.016	-0.011	21.454	-0.580	-0.580	0.000	0.000	0.000	0.000
80	C	139	ASP	-1	-0.929	-0.944	24.913	11.201	11.201	0.000	0.000	0.000	0.000
81	C	140	ALA	0	-0.095	-0.054	22.937	-0.438	-0.438	0.000	0.000	0.000	0.000
82	C	141	LYS	1	0.858	0.905	24.892	-11.611	-11.611	0.000	0.000	0.000	0.000
83	C	142	LEU	0	0.017	0.025	26.337	-0.434	-0.434	0.000	0.000	0.000	0.000
84	C	143	LYS	1	0.903	0.935	28.276	-11.433	-11.433	0.000	0.000	0.000	0.000
85	C	144	ALA	0	-0.022	-0.003	26.790	-0.300	-0.300	0.000	0.000	0.000	0.000
86	C	145	GLU	-1	-0.787	-0.871	28.913	10.614	10.614	0.000	0.000	0.000	0.000
87	C	146	GLY	0	-0.023	-0.006	31.607	-0.346	-0.346	0.000	0.000	0.000	0.000
88	C	147	LEU	0	-0.141	-0.067	32.901	-0.186	-0.186	0.000	0.000	0.000	0.000
89	C	148	GLU	-1	-0.963	-0.973	31.989	8.958	8.958	0.000	0.000	0.000	0.000

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