FMO DATABASE

FMODB ID: X16QZ

Calculation Name: 2A08-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A08

Chain ID: A

ChEMBL ID:

UniProt ID: P32793

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	133
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-430746.195653
FMO2-HF: Nuclear repulsion	402644.879481
FMO2-HF: Total energy	-28101.316172
FMO2-MP2: Total energy	-28182.014081

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
2.775	1.541	0.366	1.893	-1.024	-0.002

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.005

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	5	MET	0	0.041	0.067	3.854	1.379	2.013	-0.009	-0.266	-0.358	0.000
4	A	6	ALA	0	0.045	0.036	6.951	0.036	0.036	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.044	-0.037	8.555	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.029	0.019	11.160	0.071	0.071	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.011	0.017	14.454	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.023	0.024	17.569	0.015	0.015	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.018	0.001	20.852	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.043	-0.038	23.374	0.009	0.009	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.032	0.021	25.130	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.035	0.016	25.138	0.007	0.007	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.012	-0.005	27.497	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.010	0.019	27.884	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.827	-0.892	28.635	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.029	-0.013	31.016	0.003	0.003	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.024	0.005	30.320	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.020	0.008	26.938	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.787	-0.870	25.358	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.076	-0.027	19.894	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.037	0.027	24.119	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.031	-0.008	21.894	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.892	0.943	24.258	0.089	0.089	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.913	0.947	23.663	0.024	0.024	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.037	0.021	21.830	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.697	-0.804	20.536	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.038	0.021	14.126	0.008	0.008	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.012	0.003	16.152	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.038	0.005	11.258	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.021	-0.012	11.633	0.052	0.052	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.016	0.005	11.636	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.985	0.978	13.054	0.126	0.126	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.858	0.954	12.437	0.037	0.037	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.025	-0.005	15.347	0.004	0.004	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.713	-0.823	15.868	0.037	0.037	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.010	0.002	17.855	0.016	0.016	0.000	0.000	0.000	0.000
37	A	39	GLN	0	0.058	0.024	19.535	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.017	0.008	22.584	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.771	-0.802	21.661	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	42	TRP	0	0.076	0.046	23.005	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.027	-0.005	16.477	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.060	0.033	17.470	0.009	0.009	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.003	0.004	16.315	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.938	0.975	13.201	0.472	0.472	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.009	0.001	16.824	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.044	-0.009	19.014	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.007	-0.001	20.115	0.016	0.016	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.908	0.976	21.624	0.135	0.135	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.822	-0.933	18.918	-0.280	-0.280	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.041	0.053	20.790	0.020	0.020	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.040	-0.014	20.997	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.001	-0.005	17.434	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.047	0.033	22.543	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.024	0.022	20.136	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	ASN	0	0.058	0.039	20.563	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.019	-0.012	22.845	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.020	0.003	17.325	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.984	1.003	16.832	0.006	0.006	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.003	-0.004	11.447	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	62	SER	-1	-0.804	-0.844	10.083	0.149	0.149	0.000	0.000	0.000	0.000
61	A	64	HOH	0	0.023	0.014	33.703	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	HOH	0	-0.018	-0.004	6.975	0.019	0.019	0.000	0.000	0.000	0.000
63	A	66	HOH	0	0.014	0.008	8.309	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	68	HOH	0	-0.003	-0.006	9.395	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	69	HOH	0	-0.041	-0.032	15.193	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	70	HOH	0	-0.068	-0.051	13.261	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	HOH	0	-0.040	-0.047	15.021	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	HOH	0	0.004	0.005	18.592	0.006	0.006	0.000	0.000	0.000	0.000
69	A	73	HOH	0	-0.028	-0.018	20.087	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	HOH	0	0.011	0.008	16.950	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	HOH	0	-0.008	-0.013	20.618	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	HOH	0	-0.040	-0.032	19.199	0.003	0.003	0.000	0.000	0.000	0.000
73	A	81	HOH	0	-0.064	-0.046	23.811	0.002	0.002	0.000	0.000	0.000	0.000
74	A	82	HOH	0	-0.044	-0.032	14.007	0.004	0.004	0.000	0.000	0.000	0.000
75	A	86	HOH	0	-0.031	-0.026	22.300	0.004	0.004	0.000	0.000	0.000	0.000
76	A	87	HOH	0	-0.018	-0.020	29.089	0.001	0.001	0.000	0.000	0.000	0.000
77	A	89	HOH	0	-0.029	-0.017	10.918	0.037	0.037	0.000	0.000	0.000	0.000
78	A	92	HOH	0	-0.044	-0.035	22.277	0.003	0.003	0.000	0.000	0.000	0.000
79	A	93	HOH	0	-0.019	-0.015	24.568	0.000	0.000	0.000	0.000	0.000	0.000
80	A	95	HOH	0	-0.007	0.005	14.944	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	96	HOH	0	-0.060	-0.035	20.628	0.004	0.004	0.000	0.000	0.000	0.000
82	A	97	HOH	0	-0.026	-0.026	25.095	0.002	0.002	0.000	0.000	0.000	0.000
83	A	98	HOH	0	-0.050	-0.046	11.294	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	99	HOH	0	-0.047	-0.041	26.714	0.002	0.002	0.000	0.000	0.000	0.000
85	A	100	HOH	0	-0.032	-0.049	14.493	0.008	0.008	0.000	0.000	0.000	0.000
86	A	102	HOH	0	-0.016	-0.009	21.671	0.000	0.000	0.000	0.000	0.000	0.000
87	A	103	HOH	0	-0.035	-0.041	23.317	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	104	HOH	0	0.003	0.002	13.852	0.006	0.006	0.000	0.000	0.000	0.000
89	A	106	HOH	0	-0.036	-0.031	30.675	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	107	HOH	0	-0.044	-0.025	35.404	0.001	0.001	0.000	0.000	0.000	0.000
91	A	108	HOH	0	0.004	0.018	26.575	0.002	0.002	0.000	0.000	0.000	0.000
92	A	110	HOH	0	-0.028	-0.019	34.151	0.000	0.000	0.000	0.000	0.000	0.000
93	A	112	HOH	0	-0.055	-0.060	28.544	0.002	0.002	0.000	0.000	0.000	0.000
94	A	114	HOH	0	0.027	0.020	29.480	0.002	0.002	0.000	0.000	0.000	0.000
95	A	115	HOH	0	-0.048	-0.052	20.148	0.002	0.002	0.000	0.000	0.000	0.000
96	A	118	HOH	0	0.006	0.010	18.750	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	119	HOH	0	-0.042	-0.026	9.583	0.014	0.014	0.000	0.000	0.000	0.000
98	A	120	HOH	0	-0.087	-0.076	12.682	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	121	HOH	0	0.011	0.006	24.552	0.001	0.001	0.000	0.000	0.000	0.000
100	A	123	HOH	0	-0.015	-0.009	6.376	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	127	HOH	0	-0.071	-0.065	24.253	0.002	0.002	0.000	0.000	0.000	0.000
102	A	128	HOH	0	-0.033	-0.026	15.512	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	129	HOH	0	-0.032	-0.024	25.946	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	HOH	0	-0.032	-0.022	24.776	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	133	HOH	0	-0.039	-0.024	20.548	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	135	HOH	0	0.028	0.004	22.775	0.006	0.006	0.000	0.000	0.000	0.000
107	A	137	HOH	0	-0.024	-0.024	18.333	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	139	HOH	0	-0.023	-0.020	25.487	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	142	HOH	0	-0.034	-0.024	24.627	0.000	0.000	0.000	0.000	0.000	0.000
110	A	146	HOH	0	0.002	0.001	27.468	0.000	0.000	0.000	0.000	0.000	0.000
111	A	148	HOH	0	0.049	0.029	7.435	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	150	HOH	0	-0.018	-0.021	22.633	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	153	HOH	0	-0.039	-0.027	27.465	0.000	0.000	0.000	0.000	0.000	0.000
114	A	156	HOH	0	0.018	0.005	7.316	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	157	HOH	0	-0.080	-0.058	27.705	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	160	HOH	0	-0.049	-0.038	22.558	0.007	0.007	0.000	0.000	0.000	0.000
117	A	163	HOH	0	-0.048	-0.063	5.274	0.181	0.181	0.000	0.000	0.000	0.000
118	A	164	HOH	0	-0.020	-0.027	24.917	0.005	0.005	0.000	0.000	0.000	0.000
119	A	165	HOH	0	-0.037	-0.022	20.854	0.006	0.006	0.000	0.000	0.000	0.000
120	A	166	HOH	0	-0.048	-0.032	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	167	HOH	0	0.037	0.021	30.149	0.000	0.000	0.000	0.000	0.000	0.000
122	A	169	HOH	0	0.007	-0.009	10.593	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	171	HOH	0	0.020	0.011	28.388	0.002	0.002	0.000	0.000	0.000	0.000
124	A	178	HOH	0	-0.065	-0.031	2.898	1.277	-0.591	0.375	2.159	-0.666	-0.002
125	A	181	HOH	0	-0.036	-0.029	24.588	0.000	0.000	0.000	0.000	0.000	0.000
126	A	184	HOH	0	0.103	0.101	12.963	0.003	0.003	0.000	0.000	0.000	0.000
127	A	185	HOH	0	0.015	0.015	25.130	0.004	0.004	0.000	0.000	0.000	0.000
128	A	190	HOH	0	0.023	0.011	31.571	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	193	HOH	0	0.031	0.042	25.404	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	198	HOH	0	0.003	-0.007	34.760	0.001	0.001	0.000	0.000	0.000	0.000
131	A	200	HOH	0	0.012	0.003	29.072	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	63	HOH	0	-0.033	-0.018	24.388	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	64	HOH	0	-0.004	0.004	19.580	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)