FMO DATABASE

FMODB ID: 4912N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-635386.193736
FMO2-HF: Nuclear repulsion	600187.104386
FMO2-HF: Total energy	-35199.08935
FMO2-MP2: Total energy	-35304.416018

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.
104.329	111.801	1.064	-3.753	-4.783	0.025

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 : -0.905 / q_NPA : -0.975

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	0.052	0.027	2.865	-20.483	-14.979	0.244	-2.878	-2.870	0.024
4	C	63	THR	0	0.013	0.002	2.445	-12.018	-10.439	0.817	-0.807	-1.588	0.001
5	C	64	ARG	1	0.896	0.940	3.931	-43.099	-42.710	0.003	-0.068	-0.325	0.000
6	C	65	TYR	0	0.016	0.013	6.207	-4.181	-4.181	0.000	0.000	0.000	0.000
7	C	66	ALA	0	-0.034	-0.031	7.014	-3.627	-3.627	0.000	0.000	0.000	0.000
8	C	67	LEU	0	-0.021	-0.018	7.694	-3.303	-3.303	0.000	0.000	0.000	0.000
9	C	68	ALA	0	-0.009	-0.012	9.847	-2.458	-2.458	0.000	0.000	0.000	0.000
10	C	69	GLN	0	-0.018	-0.011	11.638	-3.534	-3.534	0.000	0.000	0.000	0.000
11	C	70	GLU	-1	-0.918	-0.954	12.856	16.947	16.947	0.000	0.000	0.000	0.000
12	C	71	HIS	0	-0.069	-0.036	13.319	-2.070	-2.070	0.000	0.000	0.000	0.000
13	C	72	LEU	0	-0.002	-0.001	16.203	-1.010	-1.010	0.000	0.000	0.000	0.000
14	C	73	LYS	1	0.885	0.950	15.992	-19.029	-19.029	0.000	0.000	0.000	0.000
15	C	74	HIS	0	-0.027	-0.003	17.576	-1.147	-1.147	0.000	0.000	0.000	0.000
16	C	75	ASP	-1	-0.909	-0.967	20.631	11.977	11.977	0.000	0.000	0.000	0.000
17	C	76	ASN	0	0.003	0.050	18.464	-0.537	-0.537	0.000	0.000	0.000	0.000
18	C	77	ALA	0	0.044	-0.017	19.073	0.753	0.753	0.000	0.000	0.000	0.000
19	C	78	SER	0	0.030	-0.007	19.769	0.262	0.262	0.000	0.000	0.000	0.000
20	C	79	ARG	1	0.876	0.944	16.302	-14.597	-14.597	0.000	0.000	0.000	0.000
21	C	80	ALA	0	0.039	0.023	14.829	0.903	0.903	0.000	0.000	0.000	0.000
22	C	81	LEU	0	-0.001	-0.010	14.915	0.952	0.952	0.000	0.000	0.000	0.000
23	C	82	ALA	0	-0.017	0.007	15.423	0.245	0.245	0.000	0.000	0.000	0.000
24	C	83	LEU	0	-0.013	-0.003	9.362	0.672	0.672	0.000	0.000	0.000	0.000
25	C	84	PHE	0	0.006	-0.005	11.527	1.342	1.342	0.000	0.000	0.000	0.000
26	C	85	GLU	-1	-0.796	-0.903	13.146	16.224	16.224	0.000	0.000	0.000	0.000
27	C	86	GLU	-1	-0.954	-0.973	10.264	23.307	23.307	0.000	0.000	0.000	0.000
28	C	87	LEU	0	-0.056	-0.038	6.982	1.730	1.730	0.000	0.000	0.000	0.000
29	C	88	VAL	0	-0.033	-0.002	10.335	0.864	0.864	0.000	0.000	0.000	0.000
30	C	89	GLU	-1	-0.977	-0.992	12.950	19.127	19.127	0.000	0.000	0.000	0.000
31	C	90	THR	0	-0.053	-0.020	8.463	-0.161	-0.161	0.000	0.000	0.000	0.000
32	C	91	ASP	-1	-0.941	-0.966	6.491	41.301	41.301	0.000	0.000	0.000	0.000
33	C	92	PRO	0	0.037	0.033	9.319	0.004	0.004	0.000	0.000	0.000	0.000
34	C	93	ASP	-1	-0.853	-0.882	10.521	27.043	27.043	0.000	0.000	0.000	0.000
35	C	94	TYR	0	-0.019	0.009	5.697	3.801	3.801	0.000	0.000	0.000	0.000
36	C	95	VAL	0	0.029	-0.009	9.675	-1.435	-1.435	0.000	0.000	0.000	0.000
37	C	96	GLY	0	-0.044	-0.031	11.205	-1.236	-1.236	0.000	0.000	0.000	0.000
38	C	97	THR	0	0.021	0.006	11.138	-0.559	-0.559	0.000	0.000	0.000	0.000
39	C	98	TYR	0	-0.019	-0.066	12.942	-1.662	-1.662	0.000	0.000	0.000	0.000
40	C	99	TYR	0	0.049	0.028	16.451	-1.385	-1.385	0.000	0.000	0.000	0.000
41	C	100	HIS	0	0.007	-0.008	15.201	-0.020	-0.020	0.000	0.000	0.000	0.000
42	C	101	LEU	0	0.002	0.016	16.212	-0.621	-0.621	0.000	0.000	0.000	0.000
43	C	102	GLY	0	0.074	0.026	17.923	-0.829	-0.829	0.000	0.000	0.000	0.000
44	C	103	LYS	1	0.928	0.959	20.904	-13.853	-13.853	0.000	0.000	0.000	0.000
45	C	104	LEU	0	-0.041	-0.004	18.202	-0.650	-0.650	0.000	0.000	0.000	0.000
46	C	105	TYR	0	-0.024	-0.034	20.491	-0.502	-0.502	0.000	0.000	0.000	0.000
47	C	106	GLU	-1	-0.827	-0.870	23.840	11.491	11.491	0.000	0.000	0.000	0.000
48	C	107	ARG	1	0.789	0.906	22.920	-13.053	-13.053	0.000	0.000	0.000	0.000
49	C	108	LEU	0	-0.116	-0.067	22.850	-0.248	-0.248	0.000	0.000	0.000	0.000
50	C	109	ASP	-1	-0.922	-0.952	26.924	9.894	9.894	0.000	0.000	0.000	0.000
51	C	110	ARG	1	0.819	0.937	22.359	-13.107	-13.107	0.000	0.000	0.000	0.000
52	C	111	THR	0	0.064	-0.005	26.665	0.521	0.521	0.000	0.000	0.000	0.000
53	C	112	ASP	-1	-0.916	-0.946	28.167	10.131	10.131	0.000	0.000	0.000	0.000
54	C	113	ASP	-1	-0.812	-0.908	24.266	12.050	12.050	0.000	0.000	0.000	0.000
55	C	114	ALA	0	-0.060	-0.034	23.558	0.684	0.684	0.000	0.000	0.000	0.000
56	C	115	ILE	0	0.007	-0.001	23.664	0.614	0.614	0.000	0.000	0.000	0.000
57	C	116	ASP	-1	-0.936	-0.959	24.492	11.932	11.932	0.000	0.000	0.000	0.000
58	C	117	THR	0	-0.057	-0.025	19.046	0.854	0.854	0.000	0.000	0.000	0.000
59	C	118	TYR	0	-0.099	-0.098	20.233	1.018	1.018	0.000	0.000	0.000	0.000
60	C	119	ALA	0	-0.024	-0.004	21.739	0.225	0.225	0.000	0.000	0.000	0.000
61	C	120	GLN	0	0.040	0.013	18.782	0.662	0.662	0.000	0.000	0.000	0.000
62	C	121	GLY	0	0.020	0.016	17.446	0.670	0.670	0.000	0.000	0.000	0.000
63	C	122	ILE	0	-0.045	-0.035	18.278	0.419	0.419	0.000	0.000	0.000	0.000
64	C	123	GLU	-1	-0.846	-0.890	20.278	13.118	13.118	0.000	0.000	0.000	0.000
65	C	124	VAL	0	0.055	0.032	14.420	0.062	0.062	0.000	0.000	0.000	0.000
66	C	125	ALA	0	-0.037	-0.024	16.440	0.705	0.705	0.000	0.000	0.000	0.000
67	C	126	ARG	1	0.725	0.850	17.549	-13.565	-13.565	0.000	0.000	0.000	0.000
68	C	127	GLU	-1	-0.971	-0.995	17.232	14.428	14.428	0.000	0.000	0.000	0.000
69	C	128	GLU	-1	-0.941	-0.963	12.861	22.772	22.772	0.000	0.000	0.000	0.000
70	C	129	GLY	0	-0.061	-0.003	14.223	1.078	1.078	0.000	0.000	0.000	0.000
71	C	130	THR	0	-0.088	-0.053	15.551	-0.959	-0.959	0.000	0.000	0.000	0.000
72	C	131	GLN	0	0.041	0.000	17.979	-0.436	-0.436	0.000	0.000	0.000	0.000
73	C	132	LYS	1	0.882	0.929	14.730	-20.508	-20.508	0.000	0.000	0.000	0.000
74	C	133	ASP	-1	-0.758	-0.865	15.261	20.009	20.009	0.000	0.000	0.000	0.000
75	C	134	LEU	0	0.036	0.016	18.486	-0.440	-0.440	0.000	0.000	0.000	0.000
76	C	135	SER	0	-0.047	-0.045	21.378	-0.659	-0.659	0.000	0.000	0.000	0.000
77	C	136	GLU	-1	-0.949	-0.955	19.199	15.753	15.753	0.000	0.000	0.000	0.000
78	C	137	LEU	0	-0.050	-0.026	17.944	-0.518	-0.518	0.000	0.000	0.000	0.000
79	C	138	GLN	0	-0.020	-0.009	22.089	-0.383	-0.383	0.000	0.000	0.000	0.000
80	C	139	ASP	-1	-0.924	-0.942	25.623	11.145	11.145	0.000	0.000	0.000	0.000
81	C	140	ALA	0	-0.104	-0.058	23.703	-0.422	-0.422	0.000	0.000	0.000	0.000
82	C	141	LYS	1	0.962	0.983	25.572	-11.500	-11.500	0.000	0.000	0.000	0.000
83	C	142	LEU	0	0.018	0.023	27.032	-0.394	-0.394	0.000	0.000	0.000	0.000
84	C	143	LYS	1	0.900	0.927	28.480	-11.291	-11.291	0.000	0.000	0.000	0.000
85	C	144	ALA	0	-0.018	0.006	27.626	-0.292	-0.292	0.000	0.000	0.000	0.000
86	C	145	GLU	-1	-0.883	-0.941	29.731	10.198	10.198	0.000	0.000	0.000	0.000
87	C	146	GLY	0	-0.025	-0.006	32.354	-0.328	-0.328	0.000	0.000	0.000	0.000
88	C	147	LEU	0	-0.136	-0.059	33.795	-0.177	-0.177	0.000	0.000	0.000	0.000
89	C	148	GLU	-1	-0.976	-0.983	32.757	8.728	8.728	0.000	0.000	0.000	0.000

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