FMO DATABASE

FMODB ID: P2L9R

Calculation Name: 3T46-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T46

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

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	140
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-587126.783214
FMO2-HF: Nuclear repulsion	551952.993653
FMO2-HF: Total energy	-35173.78956
FMO2-MP2: Total energy	-35274.239329

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:11:ACE)

Summations of interaction energy for fragment #1(A:11: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.
0.378	1.882	-0.014	-0.672	-0.819	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.020

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

Sort

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	13	GLN	0	0.082	0.051	3.771	-0.012	1.483	-0.013	-0.671	-0.811	-0.001
4	A	14	ALA	0	0.074	0.050	5.813	0.187	0.187	0.000	0.000	0.000	0.000
5	A	15	LEU	0	-0.010	0.007	7.426	0.196	0.196	0.000	0.000	0.000	0.000
6	A	16	VAL	0	0.000	-0.011	7.522	0.193	0.193	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.859	-0.930	9.862	-0.190	-0.190	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.003	-0.002	11.514	0.061	0.061	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.051	-0.017	11.660	0.068	0.068	0.000	0.000	0.000	0.000
10	A	20	HIS	0	-0.018	-0.016	13.017	0.048	0.048	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.838	-0.859	15.929	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	22	LEU	0	0.002	-0.005	16.664	0.023	0.023	0.000	0.000	0.000	0.000
13	A	23	ILE	0	-0.064	-0.021	17.087	0.023	0.023	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.000	0.010	20.247	0.016	0.016	0.000	0.000	0.000	0.000
15	A	25	ASN	0	-0.029	-0.023	21.857	0.026	0.026	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.017	-0.019	22.675	0.006	0.006	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.812	-0.890	25.262	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	28	LEU	0	0.025	-0.012	26.732	0.003	0.003	0.000	0.000	0.000	0.000
19	A	29	ASN	0	-0.013	0.012	29.817	0.005	0.005	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.919	0.978	27.404	0.065	0.065	0.000	0.000	0.000	0.000
21	A	31	LEU	0	0.069	0.033	28.111	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	32	SER	0	0.020	0.037	32.469	0.000	0.000	0.000	0.000	0.000	0.000
23	A	33	TYR	0	0.021	-0.002	31.493	0.002	0.002	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.036	0.018	31.495	0.001	0.001	0.000	0.000	0.000	0.000
25	A	35	ASN	0	-0.056	-0.021	35.771	0.001	0.001	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.045	0.027	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.734	-0.862	35.333	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.034	-0.012	34.770	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	39	PHE	0	0.388	0.348	31.689	0.000	0.000	0.000	0.000	0.000	0.000
30	A	40	GLN	0	0.179	0.147	31.123	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	LYN	0	0.040	0.001	29.785	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.922	0.917	29.445	0.047	0.047	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.889	-0.943	27.344	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.032	0.022	25.381	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.004	0.004	24.603	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.007	0.000	24.552	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.003	-0.001	21.521	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	48	HIS	0	-0.013	-0.023	19.987	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	49	TYR	0	0.005	0.021	19.656	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	50	ILE	0	-0.012	0.002	17.857	0.002	0.002	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.042	0.025	15.839	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.888	0.942	14.771	0.062	0.062	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.012	-0.020	15.433	0.021	0.021	0.000	0.000	0.000	0.000
44	A	54	ALA	0	-0.017	-0.003	13.149	0.021	0.021	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.046	0.015	10.442	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.876	0.908	10.742	0.053	0.053	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.026	-0.020	12.606	0.035	0.035	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.948	0.982	5.781	-0.583	-0.583	0.000	0.000	0.000	0.000
49	A	59	ASN	0	0.071	0.048	8.700	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	60	LEU	0	0.056	0.019	6.936	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	61	ASP	-1	-0.688	-0.879	9.553	-0.320	-0.320	0.000	0.000	0.000	0.000
52	A	62	GLN	0	0.014	0.009	13.161	0.009	0.009	0.000	0.000	0.000	0.000
53	A	63	MET	0	-0.034	0.006	7.156	0.001	0.001	0.000	0.000	0.000	0.000
54	A	64	THR	0	0.017	0.017	11.107	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.954	0.986	13.178	0.199	0.199	0.000	0.000	0.000	0.000
56	A	66	ALA	0	-0.055	-0.026	15.216	0.027	0.027	0.000	0.000	0.000	0.000
57	A	67	LYS	1	1.015	1.004	13.313	0.475	0.475	0.000	0.000	0.000	0.000
58	A	68	GLN	0	0.025	0.018	16.101	0.040	0.040	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.869	0.946	18.622	0.149	0.149	0.000	0.000	0.000	0.000
60	A	70	LEU	0	0.006	-0.009	17.944	0.019	0.019	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-0.885	-0.931	17.841	-0.276	-0.276	0.000	0.000	0.000	0.000
62	A	72	SER	0	-0.034	-0.050	21.079	0.021	0.021	0.000	0.000	0.000	0.000
63	A	73	ILE	0	0.001	-0.003	23.754	0.014	0.014	0.000	0.000	0.000	0.000
64	A	74	TYR	0	-0.005	0.010	23.544	0.011	0.011	0.000	0.000	0.000	0.000
65	A	75	ASN	0	0.044	0.028	25.149	0.012	0.012	0.000	0.000	0.000	0.000
66	A	76	SER	0	0.015	0.020	26.925	0.011	0.011	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.028	-0.030	27.841	0.007	0.007	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.028	-0.018	28.098	0.007	0.007	0.000	0.000	0.000	0.000
69	A	79	ASN	0	-0.110	-0.048	30.072	0.007	0.007	0.000	0.000	0.000	0.000
70	A	80	PRO	0	0.021	0.042	33.080	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.010	0.004	34.798	0.002	0.002	0.000	0.000	0.000	0.000
72	A	82	HIS	0	-0.021	-0.026	37.806	0.001	0.001	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.010	0.014	40.575	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	GLN	0	-0.012	0.004	42.000	0.001	0.001	0.000	0.000	0.000	0.000
75	A	85	ASN	0	-0.036	-0.020	44.767	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	86	ASN	-1	-0.888	-0.936	46.497	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	101	NA+	1	0.669	0.905	37.479	0.049	0.049	0.000	0.000	0.000	0.000
78	A	102	NA+	1	0.401	0.517	33.735	0.056	0.056	0.000	0.000	0.000	0.000
79	A	103	NA+	1	0.839	0.972	15.322	0.202	0.202	0.000	0.000	0.000	0.000
80	A	104	NA+	1	0.912	0.988	22.436	0.007	0.007	0.000	0.000	0.000	0.000
81	A	87	HOH	0	0.031	0.023	25.897	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	88	HOH	0	-0.021	-0.020	12.511	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	89	HOH	0	0.021	0.005	26.208	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	HOH	0	-0.004	0.001	29.144	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	HOH	0	-0.039	-0.027	33.089	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	HOH	0	-0.028	-0.017	20.161	0.003	0.003	0.000	0.000	0.000	0.000
87	A	93	HOH	0	0.044	-0.003	34.023	0.002	0.002	0.000	0.000	0.000	0.000
88	A	94	HOH	0	-0.011	-0.011	25.269	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	95	HOH	0	-0.010	-0.014	14.663	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	HOH	0	0.002	0.011	38.198	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	97	HOH	0	-0.005	-0.028	22.995	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	98	HOH	0	-0.012	-0.010	26.025	0.003	0.003	0.000	0.000	0.000	0.000
93	A	99	HOH	0	-0.024	-0.015	39.654	0.001	0.001	0.000	0.000	0.000	0.000
94	A	100	HOH	0	-0.043	-0.041	26.975	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	105	HOH	0	-0.003	-0.008	21.946	0.005	0.005	0.000	0.000	0.000	0.000
96	A	106	HOH	0	-0.003	-0.017	26.881	0.004	0.004	0.000	0.000	0.000	0.000
97	A	107	HOH	0	0.015	-0.002	19.605	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	108	HOH	0	-0.011	-0.012	24.267	0.006	0.006	0.000	0.000	0.000	0.000
99	A	109	HOH	0	-0.026	-0.016	10.164	0.024	0.024	0.000	0.000	0.000	0.000
100	A	110	HOH	0	0.007	0.024	24.858	0.001	0.001	0.000	0.000	0.000	0.000
101	A	111	HOH	0	0.032	0.022	21.483	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	112	HOH	0	-0.002	-0.010	10.138	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	113	HOH	0	-0.027	-0.047	34.686	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	114	HOH	0	0.008	-0.001	17.128	0.005	0.005	0.000	0.000	0.000	0.000
105	A	115	HOH	0	0.005	-0.004	14.974	0.016	0.016	0.000	0.000	0.000	0.000
106	A	116	HOH	0	-0.052	-0.053	20.842	0.008	0.008	0.000	0.000	0.000	0.000
107	A	118	HOH	0	-0.092	-0.100	14.895	0.010	0.010	0.000	0.000	0.000	0.000
108	A	119	HOH	0	-0.034	-0.030	28.840	0.002	0.002	0.000	0.000	0.000	0.000
109	A	120	HOH	0	0.016	0.010	37.517	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	HOH	0	-0.021	-0.010	18.978	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	HOH	0	-0.029	-0.017	44.485	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	HOH	0	-0.049	-0.043	34.201	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	HOH	0	0.040	0.024	15.545	0.003	0.003	0.000	0.000	0.000	0.000
114	A	125	HOH	0	0.013	-0.001	20.988	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	126	HOH	0	-0.060	-0.085	41.571	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	HOH	0	-0.034	-0.021	16.715	0.001	0.001	0.000	0.000	0.000	0.000
117	A	128	HOH	0	0.031	0.017	29.800	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	HOH	0	0.047	0.029	36.051	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	131	HOH	0	0.032	0.015	20.039	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	HOH	0	0.033	0.020	40.583	0.000	0.000	0.000	0.000	0.000	0.000
121	A	133	HOH	0	0.063	0.084	13.802	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	134	HOH	0	0.014	0.025	21.229	0.003	0.003	0.000	0.000	0.000	0.000
123	A	135	HOH	0	-0.014	-0.018	11.125	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	136	HOH	0	-0.022	-0.010	22.043	0.002	0.002	0.000	0.000	0.000	0.000
125	A	137	HOH	0	-0.045	-0.018	37.386	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	HOH	0	-0.016	-0.013	10.298	0.049	0.049	0.000	0.000	0.000	0.000
127	A	139	HOH	0	-0.027	-0.012	33.156	0.001	0.001	0.000	0.000	0.000	0.000
128	A	140	HOH	0	0.023	0.010	39.564	0.001	0.001	0.000	0.000	0.000	0.000
129	A	141	HOH	0	0.068	0.079	42.199	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	142	HOH	0	-0.036	-0.052	20.881	0.004	0.004	0.000	0.000	0.000	0.000
131	A	143	HOH	0	-0.010	-0.023	37.889	0.001	0.001	0.000	0.000	0.000	0.000
132	A	146	HOH	0	0.038	0.069	25.952	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	147	HOH	0	0.030	0.017	23.799	0.003	0.003	0.000	0.000	0.000	0.000
134	A	148	HOH	0	-0.046	-0.041	25.162	0.003	0.003	0.000	0.000	0.000	0.000
135	A	149	HOH	0	0.018	0.020	15.289	0.003	0.003	0.000	0.000	0.000	0.000
136	A	151	HOH	0	-0.001	0.001	6.264	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	154	HOH	0	0.004	0.022	19.433	0.002	0.002	0.000	0.000	0.000	0.000
138	A	155	HOH	0	-0.001	0.000	27.259	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	HOH	0	0.005	-0.015	5.075	0.011	0.020	-0.001	-0.001	-0.008	0.000
140	A	158	HOH	0	-0.033	-0.030	39.563	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE)