FMO DATABASE

FMODB ID: MN1RZ

Calculation Name: 2EVB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EVB

Chain ID: A

ChEMBL ID:

UniProt ID: O59021

Base Structure: X-ray

Registration Date: 2023-09-23

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-423561.565683
FMO2-HF: Nuclear repulsion	395247.821507
FMO2-HF: Total energy	-28313.744176
FMO2-MP2: Total energy	-28394.624962

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:73:MET)

Summations of interaction energy for fragment #1(A:73:MET)

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.
-1.011	1.333	0.056	-0.839	-1.561	0.004

Interaction energy analysis for fragmet #1(A:73:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	75	VAL	0	0.008	0.008	3.395	-0.005	2.280	0.057	-0.833	-1.509	0.004
4	A	76	SER	0	0.019	0.009	4.720	-0.027	0.032	-0.001	-0.006	-0.052	0.000
5	A	77	GLU	-1	-0.921	-0.963	7.685	-0.895	-0.895	0.000	0.000	0.000	0.000
6	A	78	ASN	0	-0.041	-0.002	10.349	0.069	0.069	0.000	0.000	0.000	0.000
7	A	79	VAL	0	0.014	-0.003	13.432	0.072	0.072	0.000	0.000	0.000	0.000
8	A	80	VAL	0	-0.006	0.004	15.809	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	81	SER	0	0.014	-0.007	18.829	0.008	0.008	0.000	0.000	0.000	0.000
10	A	82	ALA	0	0.029	0.018	20.767	0.030	0.030	0.000	0.000	0.000	0.000
11	A	83	PRO	0	0.007	0.001	23.881	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	84	MET	0	-0.047	-0.012	25.221	0.002	0.002	0.000	0.000	0.000	0.000
13	A	85	PRO	0	0.022	0.013	27.910	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	86	GLY	0	-0.015	-0.015	29.505	0.017	0.017	0.000	0.000	0.000	0.000
15	A	87	LYS	1	0.789	0.886	31.178	0.117	0.117	0.000	0.000	0.000	0.000
16	A	88	VAL	0	0.007	0.007	28.343	0.011	0.011	0.000	0.000	0.000	0.000
17	A	89	LEU	0	-0.032	-0.023	31.396	0.005	0.005	0.000	0.000	0.000	0.000
18	A	90	ARG	1	0.809	0.867	32.868	0.099	0.099	0.000	0.000	0.000	0.000
19	A	91	VAL	0	-0.026	-0.015	28.071	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	92	LEU	0	-0.040	-0.010	29.684	0.009	0.009	0.000	0.000	0.000	0.000
21	A	93	VAL	0	-0.061	-0.019	25.637	0.011	0.011	0.000	0.000	0.000	0.000
22	A	94	ARG	1	0.858	0.878	27.869	0.020	0.020	0.000	0.000	0.000	0.000
23	A	95	VAL	0	-0.002	-0.008	22.374	0.004	0.004	0.000	0.000	0.000	0.000
24	A	96	GLY	0	0.005	0.003	23.857	0.009	0.009	0.000	0.000	0.000	0.000
25	A	97	ASP	-1	-0.775	-0.836	25.216	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	98	ARG	1	0.934	0.967	24.893	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	99	VAL	0	-0.007	-0.006	22.669	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	100	ARG	1	0.900	0.933	24.876	0.025	0.025	0.000	0.000	0.000	0.000
29	A	101	VAL	0	0.031	0.020	23.884	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	102	GLY	0	0.002	0.004	25.111	0.006	0.006	0.000	0.000	0.000	0.000
31	A	103	GLN	0	-0.044	-0.011	27.101	0.008	0.008	0.000	0.000	0.000	0.000
32	A	104	GLY	0	0.066	0.040	27.101	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	105	LEU	0	-0.062	-0.034	23.122	0.009	0.009	0.000	0.000	0.000	0.000
34	A	106	LEU	0	0.018	0.006	26.269	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	107	VAL	0	0.007	0.021	29.320	0.001	0.001	0.000	0.000	0.000	0.000
36	A	108	LEU	0	0.012	0.009	27.899	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	109	GLU	-1	-0.803	-0.879	31.681	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	110	ALA	0	0.059	0.024	32.353	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	111	MET	0	-0.011	-0.007	32.614	0.008	0.008	0.000	0.000	0.000	0.000
40	A	112	LYS	1	0.939	0.972	36.583	0.098	0.098	0.000	0.000	0.000	0.000
41	A	113	MET	0	-0.048	-0.022	36.445	0.012	0.012	0.000	0.000	0.000	0.000
42	A	114	GLU	-1	-0.755	-0.844	36.155	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	115	ASN	0	-0.066	-0.045	32.003	0.009	0.009	0.000	0.000	0.000	0.000
44	A	116	GLU	-1	-0.882	-0.947	30.794	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	117	ILE	0	0.002	-0.003	25.119	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	118	PRO	0	0.001	0.003	26.015	0.004	0.004	0.000	0.000	0.000	0.000
47	A	119	SER	0	0.015	-0.013	22.209	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	120	PRO	0	-0.012	-0.003	19.129	0.018	0.018	0.000	0.000	0.000	0.000
49	A	121	ARG	1	0.825	0.879	15.012	0.004	0.004	0.000	0.000	0.000	0.000
50	A	122	ASP	-1	-0.823	-0.901	21.139	0.021	0.021	0.000	0.000	0.000	0.000
51	A	123	GLY	0	-0.037	-0.016	20.247	0.012	0.012	0.000	0.000	0.000	0.000
52	A	124	VAL	0	-0.012	-0.003	20.295	0.002	0.002	0.000	0.000	0.000	0.000
53	A	125	VAL	0	0.032	0.027	20.138	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.856	0.920	12.696	0.151	0.151	0.000	0.000	0.000	0.000
55	A	127	ARG	1	0.865	0.904	15.355	0.243	0.243	0.000	0.000	0.000	0.000
56	A	128	ILE	0	0.022	0.018	20.466	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	129	LEU	0	-0.055	-0.033	17.884	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	130	VAL	0	0.000	0.025	22.319	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	131	LYS	1	0.842	0.903	25.849	0.216	0.216	0.000	0.000	0.000	0.000
60	A	132	GLU	-1	-0.844	-0.931	29.498	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	133	GLY	0	-0.014	-0.005	32.805	0.002	0.002	0.000	0.000	0.000	0.000
62	A	134	GLU	-1	-0.864	-0.912	27.651	-0.220	-0.220	0.000	0.000	0.000	0.000
63	A	135	ALA	0	-0.006	-0.002	30.885	0.003	0.003	0.000	0.000	0.000	0.000
64	A	136	VAL	0	-0.037	-0.026	25.992	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	137	ASP	-1	-0.802	-0.900	25.674	-0.279	-0.279	0.000	0.000	0.000	0.000
66	A	138	THR	0	-0.038	-0.043	24.069	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	139	GLY	0	-0.006	0.001	20.761	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	140	GLN	0	-0.002	0.009	19.521	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	141	PRO	0	-0.010	-0.024	17.189	0.039	0.039	0.000	0.000	0.000	0.000
70	A	142	LEU	0	-0.005	0.014	19.671	0.025	0.025	0.000	0.000	0.000	0.000
71	A	143	ILE	0	0.001	-0.004	20.591	0.026	0.026	0.000	0.000	0.000	0.000
72	A	144	GLU	-1	-0.770	-0.851	14.421	-0.321	-0.321	0.000	0.000	0.000	0.000
73	A	145	LEU	0	-0.006	0.006	16.486	0.047	0.047	0.000	0.000	0.000	0.000
74	A	146	GLY	0	-0.034	-0.015	14.395	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:73:MET)