FMO DATABASE

FMODB ID: P8N7Y

Calculation Name: 1UTI-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UTI

Chain ID: A

ChEMBL ID:

UniProt ID: O89100

Base Structure: X-ray

Registration Date: 2018-09-06

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	91
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-373753.987824
FMO2-HF: Nuclear repulsion	348165.977435
FMO2-HF: Total energy	-25588.010389
FMO2-MP2: Total energy	-25661.720074

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:1:VAL)

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

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.
-18.059	-5.141	9.373	-8.016	-14.273	-0.052

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.013

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	3	TRP	0	0.033	0.028	3.140	-2.761	-0.155	0.125	-1.189	-1.542	0.000
4	A	4	ALA	0	0.019	0.010	3.040	-1.178	0.121	0.307	-0.582	-1.023	-0.005
5	A	5	ARG	1	0.946	0.987	4.961	0.303	0.330	-0.001	-0.005	-0.021	0.000
6	A	6	ALA	0	0.016	0.027	8.503	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.043	-0.016	10.111	0.099	0.099	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.008	-0.021	12.499	0.087	0.087	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.805	-0.884	14.313	-0.296	-0.296	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.026	-0.018	14.191	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.866	-0.893	16.212	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.010	0.014	17.700	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.045	-0.040	19.064	0.039	0.039	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.930	-0.949	20.434	-0.274	-0.274	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.978	-0.993	20.380	-0.241	-0.241	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.819	-0.879	17.534	-0.420	-0.420	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.803	-0.892	15.716	-0.483	-0.483	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.072	-0.030	10.833	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.022	0.024	13.892	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.032	-0.030	10.582	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.968	0.993	15.162	0.244	0.244	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.004	-0.007	14.536	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.024	-0.026	13.589	0.042	0.042	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.792	-0.894	12.801	-0.290	-0.290	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.018	-0.022	8.025	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.025	0.032	6.827	0.085	0.085	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.759	-0.828	5.876	-0.658	-0.658	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.032	-0.021	2.377	-1.006	-0.198	1.354	-0.450	-1.712	-0.001
29	A	29	LEU	0	-0.056	-0.038	4.584	-0.018	-0.019	-0.001	-0.012	0.015	0.000
30	A	30	ASP	-1	-0.769	-0.855	6.184	-1.261	-1.261	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.028	0.002	2.730	-3.141	-1.473	0.401	-0.801	-1.269	-0.006
32	A	32	SER	0	-0.063	-0.034	4.684	0.221	0.353	-0.001	-0.009	-0.122	0.000
33	A	33	ASN	0	0.061	0.051	7.899	0.294	0.294	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.024	0.003	8.773	-0.205	-0.205	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.020	0.012	9.929	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.068	0.033	11.142	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.011	0.010	2.399	-2.496	-1.009	1.124	-0.759	-1.852	-0.009
38	A	38	THR	0	0.051	0.026	7.731	0.318	0.318	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.006	-0.017	7.493	-0.452	-0.452	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.818	0.897	8.618	0.607	0.607	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.049	0.029	10.152	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.005	0.020	12.869	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.092	-0.055	15.259	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.934	0.976	15.588	0.255	0.255	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.043	0.011	12.594	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.058	0.025	12.589	0.081	0.081	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.012	-0.009	11.651	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.001	0.001	6.006	0.041	0.041	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.041	0.024	10.341	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.039	0.028	7.207	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.014	-0.007	7.723	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.003	-0.006	10.105	0.117	0.117	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.006	0.014	5.210	0.051	0.051	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.021	0.023	6.802	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.002	-0.008	2.485	-1.127	-0.186	1.072	-0.390	-1.623	0.002
56	A	56	MET	0	-0.049	-0.003	3.619	0.059	0.234	0.005	0.028	-0.207	0.000
57	A	57	MET	0	-0.024	-0.024	2.195	-1.183	-0.855	3.123	-0.989	-2.463	-0.002
58	A	0	NME	0	0.022	0.032	6.686	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	2001	HOH	0	-0.020	-0.037	2.244	-2.460	0.469	1.834	-2.557	-2.205	-0.029
60	A	2004	HOH	0	-0.030	-0.018	15.183	0.013	0.013	0.000	0.000	0.000	0.000
61	A	2005	HOH	0	-0.021	-0.028	16.592	0.003	0.003	0.000	0.000	0.000	0.000
62	A	2006	HOH	0	-0.013	-0.004	13.777	0.008	0.008	0.000	0.000	0.000	0.000
63	A	2007	HOH	0	-0.008	-0.004	19.512	0.005	0.005	0.000	0.000	0.000	0.000
64	A	2009	HOH	0	-0.036	-0.025	18.206	0.001	0.001	0.000	0.000	0.000	0.000
65	A	2011	HOH	0	-0.054	-0.047	22.817	0.008	0.008	0.000	0.000	0.000	0.000
66	A	2012	HOH	0	-0.049	-0.037	24.365	0.007	0.007	0.000	0.000	0.000	0.000
67	A	2013	HOH	0	-0.033	-0.023	19.170	0.002	0.002	0.000	0.000	0.000	0.000
68	A	2015	HOH	0	-0.058	-0.044	19.740	0.009	0.009	0.000	0.000	0.000	0.000
69	A	2016	HOH	0	-0.062	-0.043	17.870	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	2019	HOH	0	-0.031	-0.025	15.964	0.005	0.005	0.000	0.000	0.000	0.000
71	A	2021	HOH	0	-0.030	-0.016	17.152	0.007	0.007	0.000	0.000	0.000	0.000
72	A	2022	HOH	0	-0.075	-0.059	18.133	0.010	0.010	0.000	0.000	0.000	0.000
73	A	2025	HOH	0	-0.030	-0.028	16.719	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	2026	HOH	0	-0.033	-0.031	10.942	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	2027	HOH	0	-0.043	-0.034	8.956	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	2028	HOH	0	-0.042	-0.034	11.912	0.030	0.030	0.000	0.000	0.000	0.000
77	A	2029	HOH	0	-0.038	-0.034	10.994	0.042	0.042	0.000	0.000	0.000	0.000
78	A	2030	HOH	0	-0.044	-0.040	7.450	0.071	0.071	0.000	0.000	0.000	0.000
79	A	2031	HOH	0	-0.048	-0.032	9.563	0.032	0.032	0.000	0.000	0.000	0.000
80	A	2033	HOH	0	-0.048	-0.036	9.249	0.071	0.071	0.000	0.000	0.000	0.000
81	A	2034	HOH	0	-0.050	-0.039	8.910	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	2036	HOH	0	0.015	0.009	11.912	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	2038	HOH	0	-0.043	-0.021	17.179	0.000	0.000	0.000	0.000	0.000	0.000
84	A	2040	HOH	0	-0.050	-0.029	16.642	0.012	0.012	0.000	0.000	0.000	0.000
85	A	2041	HOH	0	-0.030	-0.024	5.273	0.078	0.078	0.000	0.000	0.000	0.000
86	A	2042	HOH	0	0.016	0.012	11.705	0.034	0.034	0.000	0.000	0.000	0.000
87	A	2044	HOH	0	-0.041	-0.030	11.922	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	2045	HOH	0	0.003	0.007	13.772	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	2046	HOH	0	0.023	0.018	19.220	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	2047	HOH	0	-0.034	-0.027	7.949	0.077	0.077	0.000	0.000	0.000	0.000
91	A	2049	HOH	0	0.009	-0.006	3.593	-0.405	0.114	0.031	-0.301	-0.249	-0.002

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