FMO DATABASE

FMODB ID: 2272R

Calculation Name: 3MAY-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MAY

Chain ID: A

ChEMBL ID:

UniProt ID: I6X8R5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-472328.610962
FMO2-HF: Nuclear repulsion	440449.730258
FMO2-HF: Total energy	-31878.880703
FMO2-MP2: Total energy	-31970.117722

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:39:ACE )

Summations of interaction energy for fragment #1(A:39:ACE )

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.
1.37	2.891	0.417	-0.875	-1.062	-0.001

Interaction energy analysis for fragmet #1(A:39:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	41	ALA	0	0.019	0.032	3.307	0.871	1.916	0.019	-0.488	-0.576	0.001
4	A	42	ALA	0	0.074	0.022	5.301	-0.151	-0.168	0.000	-0.004	0.021	0.000
5	A	43	SER	0	0.019	0.002	5.856	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	44	GLU	-1	-0.859	-0.944	2.563	0.244	0.679	0.398	-0.371	-0.461	-0.002
7	A	45	VAL	0	-0.025	0.003	5.376	-0.016	0.006	0.000	-0.004	-0.018	0.000
8	A	46	ALA	0	0.048	0.011	7.900	0.134	0.134	0.000	0.000	0.000	0.000
9	A	47	ARG	1	0.874	0.947	7.503	-0.302	-0.302	0.000	0.000	0.000	0.000
10	A	48	THR	0	0.019	0.010	7.535	0.062	0.062	0.000	0.000	0.000	0.000
11	A	49	VAL	0	-0.020	0.006	10.157	0.067	0.067	0.000	0.000	0.000	0.000
12	A	50	GLY	0	0.032	0.020	12.621	0.042	0.042	0.000	0.000	0.000	0.000
13	A	51	SER	0	-0.057	-0.036	12.191	0.028	0.028	0.000	0.000	0.000	0.000
14	A	52	VAL	0	0.020	0.009	13.636	0.014	0.014	0.000	0.000	0.000	0.000
15	A	53	ALA	0	0.006	0.009	16.069	0.022	0.022	0.000	0.000	0.000	0.000
16	A	54	LYS	1	0.901	0.957	17.791	0.032	0.032	0.000	0.000	0.000	0.000
17	A	55	SER	0	-0.060	-0.016	18.384	0.009	0.009	0.000	0.000	0.000	0.000
18	A	56	MET	0	0.042	0.001	19.449	0.005	0.005	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.005	-0.009	21.926	0.008	0.008	0.000	0.000	0.000	0.000
20	A	58	ASP	-1	-0.816	-0.905	23.047	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	59	TYR	0	-0.061	-0.048	24.532	0.005	0.005	0.000	0.000	0.000	0.000
22	A	60	LEU	0	0.004	-0.008	26.145	0.004	0.004	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.954	-0.954	27.815	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	62	SER	0	-0.064	-0.036	29.030	0.003	0.003	0.000	0.000	0.000	0.000
25	A	63	HIS	1	0.811	0.912	29.557	0.044	0.044	0.000	0.000	0.000	0.000
26	A	64	PRO	0	0.085	0.024	32.355	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	65	GLU	-1	-0.906	-0.942	34.701	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	66	THR	0	0.037	-0.042	29.803	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	67	ASN	0	-0.047	-0.008	30.771	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	68	GLN	0	0.023	0.025	31.815	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	69	VAL	0	-0.013	-0.005	33.218	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	70	MET	0	-0.028	-0.011	27.714	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	71	THR	0	-0.016	-0.021	31.039	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	72	ALA	0	-0.042	-0.023	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	73	VAL	0	0.034	-0.002	30.416	0.000	0.000	0.000	0.000	0.000	0.000
36	A	74	LEU	0	-0.001	0.007	27.189	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	75	GLN	0	-0.036	-0.007	31.423	0.002	0.002	0.000	0.000	0.000	0.000
38	A	76	GLN	0	-0.056	-0.034	34.986	0.001	0.001	0.000	0.000	0.000	0.000
39	A	77	GLN	0	-0.026	0.000	32.507	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	78	VAL	0	-0.010	-0.007	28.793	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	79	GLY	0	0.036	0.029	32.180	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	80	PRO	0	-0.003	-0.030	35.643	0.000	0.000	0.000	0.000	0.000	0.000
43	A	81	GLY	0	0.009	0.005	37.613	0.000	0.000	0.000	0.000	0.000	0.000
44	A	82	SER	0	-0.002	0.012	34.876	0.000	0.000	0.000	0.000	0.000	0.000
45	A	83	VAL	0	0.082	0.026	31.832	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	84	ALA	0	-0.063	-0.136	34.320	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	85	SER	0	0.066	0.008	36.970	0.001	0.001	0.000	0.000	0.000	0.000
48	A	86	LEU	0	0.023	0.015	29.523	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	LYS	1	0.831	1.047	33.132	0.069	0.069	0.000	0.000	0.000	0.000
50	A	88	ALA	0	0.079	0.049	34.133	0.000	0.000	0.000	0.000	0.000	0.000
51	A	89	HIS	0	0.016	0.055	32.526	0.000	0.000	0.000	0.000	0.000	0.000
52	A	90	PHE	0	0.009	-0.009	28.210	0.001	0.001	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.925	-0.964	32.912	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	92	ALA	0	-0.049	-0.015	35.539	0.003	0.003	0.000	0.000	0.000	0.000
55	A	93	ASN	0	-0.057	-0.031	33.680	0.006	0.006	0.000	0.000	0.000	0.000
56	A	94	PRO	0	0.086	0.039	31.868	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	95	LYS	1	0.895	0.965	29.422	0.037	0.037	0.000	0.000	0.000	0.000
58	A	96	VAL	0	0.028	0.026	28.721	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	97	ALA	0	0.009	0.013	27.403	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	98	SER	0	-0.024	-0.035	25.676	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	99	ASP	-1	-0.793	-0.889	24.179	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	100	LEU	0	-0.026	-0.021	23.007	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	101	HIS	0	-0.005	0.007	20.939	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	102	ALA	0	0.011	-0.005	19.888	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	103	LEU	0	-0.041	-0.018	18.347	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	104	SER	0	-0.036	-0.026	17.209	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	105	GLN	0	0.027	0.007	15.680	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	106	PRO	0	0.042	0.041	11.444	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	107	LEU	0	-0.012	-0.008	10.927	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	108	THR	0	-0.023	-0.025	12.453	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	109	ASP	-1	-0.917	-0.959	10.186	-0.372	-0.372	0.000	0.000	0.000	0.000
72	A	110	LEU	0	0.016	-0.003	6.003	-0.182	-0.182	0.000	0.000	0.000	0.000
73	A	111	SER	0	0.007	0.004	8.920	-0.234	-0.234	0.000	0.000	0.000	0.000
74	A	112	THR	0	-0.074	-0.021	10.306	0.138	0.138	0.000	0.000	0.000	0.000
75	A	113	ARG	1	0.954	0.953	4.465	1.141	1.177	0.000	-0.008	-0.028	0.000
76	A	115	SER	0	-0.042	-0.012	8.074	0.192	0.192	0.000	0.000	0.000	0.000
77	A	116	LEU	0	0.028	0.020	8.189	0.052	0.052	0.000	0.000	0.000	0.000
78	A	117	PRO	0	-0.040	0.006	12.308	0.100	0.100	0.000	0.000	0.000	0.000
79	A	118	ILE	0	0.050	0.021	15.102	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	119	SER	0	0.025	0.006	14.236	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	120	GLY	0	0.008	-0.010	15.623	0.020	0.020	0.000	0.000	0.000	0.000
82	A	121	LEU	0	0.090	0.041	17.306	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	122	GLN	0	-0.004	-0.008	12.994	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	123	ALA	0	-0.053	-0.028	14.767	0.002	0.002	0.000	0.000	0.000	0.000
85	A	124	ILE	0	-0.085	-0.025	16.488	0.030	0.030	0.000	0.000	0.000	0.000
86	A	125	GLY	0	-0.025	-0.012	16.976	0.028	0.028	0.000	0.000	0.000	0.000
87	A	126	NME	0	0.013	0.013	15.083	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ACE )