FMO DATABASE

FMODB ID: XR878

Calculation Name: 3RY0-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RY0

Chain ID: A

ChEMBL ID:

UniProt ID: C0LTT5

Base Structure: X-ray

Registration Date: 2018-06-07

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	103
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-353738.344226
FMO2-HF: Nuclear repulsion	327071.296773
FMO2-HF: Total energy	-26667.047453
FMO2-MP2: Total energy	-26745.728755

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:PRO)

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

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.
-98.819	-87.442	4.511	-6.374	-9.51	-0.07

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.920

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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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	ILE	0	0.035	0.019	3.503	2.568	4.481	-0.013	-0.753	-1.146	-0.003
4	A	4	ARG	1	0.882	0.925	5.615	25.806	25.806	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.021	0.012	9.315	0.922	0.922	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.004	0.019	11.929	0.294	0.294	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.004	0.010	15.509	0.376	0.376	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.013	-0.010	18.204	0.306	0.306	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.864	-0.933	21.723	-12.217	-12.217	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.016	-0.005	23.665	0.362	0.362	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.831	0.926	19.774	14.096	14.096	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.000	0.003	22.909	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.084	0.014	21.637	-0.666	-0.666	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.052	0.038	20.637	-0.836	-0.836	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.758	-0.847	20.145	-13.770	-13.770	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.010	0.015	16.153	-0.982	-0.982	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.000	-0.002	15.758	-1.303	-1.303	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.030	0.022	15.749	-1.118	-1.118	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.003	0.000	12.849	-0.915	-0.915	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.026	0.016	11.284	-1.648	-1.648	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.847	-0.894	10.654	-23.934	-23.934	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.053	0.030	11.300	-1.578	-1.578	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.061	-0.036	8.182	-0.950	-0.950	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.013	6.578	-4.769	-4.769	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.032	0.032	7.012	-2.705	-2.705	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.017	0.017	8.780	-0.214	-0.214	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.013	-0.012	3.167	-1.090	-0.792	0.021	-0.078	-0.241	-0.001
28	A	28	HIS	0	-0.109	-0.074	5.295	0.601	0.686	-0.001	-0.001	-0.082	0.000
29	A	29	GLU	-1	-0.768	-0.877	6.805	-22.135	-22.135	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.124	-0.063	7.632	0.496	0.496	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.055	-0.024	2.980	-1.707	-1.111	0.185	-0.159	-0.622	-0.002
32	A	32	GLY	0	0.038	0.032	6.582	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.062	-0.016	2.414	-9.556	-7.384	1.308	-1.249	-2.231	-0.014
34	A	34	PRO	0	0.056	0.033	5.051	1.907	1.954	-0.001	-0.006	-0.039	0.000
35	A	35	VAL	0	0.094	0.025	4.947	-8.049	-7.972	-0.001	-0.001	-0.075	0.000
36	A	36	GLU	-1	-0.840	-0.892	6.140	-32.236	-32.236	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.083	-0.036	3.601	0.269	0.662	0.020	-0.124	-0.289	0.000
38	A	38	VAL	0	-0.096	-0.050	2.231	-41.228	-36.077	2.978	-3.864	-4.265	-0.049
39	A	39	ARG	1	0.935	0.979	3.499	56.167	56.812	0.015	-0.139	-0.520	-0.001
40	A	40	VAL	0	0.049	0.011	5.490	-4.157	-4.157	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.044	-0.012	8.052	2.637	2.637	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.005	10.953	-0.367	-0.367	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.830	-0.883	13.644	-19.198	-19.198	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.786	-0.862	16.331	-14.523	-14.523	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.017	-0.018	19.716	0.071	0.071	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.030	0.027	22.059	0.099	0.099	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.006	-0.013	25.799	-0.137	-0.137	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.764	-0.870	27.336	-10.040	-10.040	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.916	0.957	25.659	11.403	11.403	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.011	0.023	18.582	-0.390	-0.390	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.002	-0.005	25.068	0.441	0.441	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.027	-0.012	25.013	-0.407	-0.407	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.038	0.024	27.424	0.342	0.342	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.003	-0.001	29.613	0.387	0.387	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.841	0.920	30.960	8.942	8.942	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.033	0.018	29.206	-0.348	-0.348	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.025	-0.031	25.468	0.280	0.280	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.004	0.015	28.891	0.215	0.215	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.773	-0.849	31.674	-8.338	-8.338	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.903	0.941	28.725	10.433	10.433	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.852	0.906	26.842	10.862	10.862	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.006	0.009	33.378	0.180	0.180	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.057	-0.012	36.333	0.361	0.361	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.016	-0.006	34.816	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	65	SER	-1	-0.896	-0.923	36.525	-7.667	-7.667	0.000	0.000	0.000	0.000
66	A	66	HOH	0	0.011	0.011	21.367	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	67	HOH	0	0.019	0.015	27.073	0.155	0.155	0.000	0.000	0.000	0.000
68	A	68	HOH	0	-0.019	-0.020	24.841	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	HOH	0	-0.053	-0.037	40.468	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	HOH	0	-0.054	-0.037	12.032	0.149	0.149	0.000	0.000	0.000	0.000
71	A	71	HOH	0	-0.031	-0.023	20.484	0.115	0.115	0.000	0.000	0.000	0.000
72	A	73	HOH	0	-0.036	-0.025	30.020	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	76	HOH	0	0.036	0.032	29.862	-0.094	-0.094	0.000	0.000	0.000	0.000
74	A	78	HOH	0	0.005	-0.022	33.588	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	80	HOH	0	-0.060	-0.050	15.734	0.544	0.544	0.000	0.000	0.000	0.000
76	A	81	HOH	0	0.040	0.035	36.141	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	82	HOH	0	-0.024	-0.013	37.840	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	83	HOH	0	0.002	-0.002	25.987	0.081	0.081	0.000	0.000	0.000	0.000
79	A	84	HOH	0	-0.035	-0.028	15.206	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	85	HOH	0	-0.039	-0.030	19.420	0.156	0.156	0.000	0.000	0.000	0.000
81	A	87	HOH	0	0.008	0.005	6.657	-1.377	-1.377	0.000	0.000	0.000	0.000
82	A	89	HOH	0	-0.050	-0.034	28.244	0.165	0.165	0.000	0.000	0.000	0.000
83	A	90	HOH	0	-0.027	-0.017	12.154	0.370	0.370	0.000	0.000	0.000	0.000
84	A	91	HOH	0	-0.041	-0.037	16.445	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	92	HOH	0	-0.060	-0.040	13.728	0.575	0.575	0.000	0.000	0.000	0.000
86	A	93	HOH	0	-0.008	-0.003	17.950	0.243	0.243	0.000	0.000	0.000	0.000
87	A	95	HOH	0	0.032	0.021	9.691	-0.973	-0.973	0.000	0.000	0.000	0.000
88	A	96	HOH	0	-0.017	-0.017	33.440	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	97	HOH	0	-0.036	-0.026	33.600	0.068	0.068	0.000	0.000	0.000	0.000
90	A	98	HOH	0	-0.032	-0.024	23.000	-0.144	-0.144	0.000	0.000	0.000	0.000
91	A	101	HOH	0	-0.036	-0.022	24.942	0.192	0.192	0.000	0.000	0.000	0.000
92	A	102	HOH	0	-0.043	-0.038	34.065	0.007	0.007	0.000	0.000	0.000	0.000
93	A	103	HOH	0	-0.019	-0.020	40.483	0.049	0.049	0.000	0.000	0.000	0.000
94	A	111	HOH	0	-0.044	-0.033	32.123	0.028	0.028	0.000	0.000	0.000	0.000
95	A	113	HOH	0	-0.045	-0.063	23.136	0.179	0.179	0.000	0.000	0.000	0.000
96	A	116	HOH	0	-0.022	-0.028	8.640	0.067	0.067	0.000	0.000	0.000	0.000
97	A	117	HOH	0	-0.022	-0.021	33.811	0.051	0.051	0.000	0.000	0.000	0.000
98	A	118	HOH	0	-0.040	-0.026	12.298	-0.461	-0.461	0.000	0.000	0.000	0.000
99	A	119	HOH	0	-0.062	-0.041	12.536	0.526	0.526	0.000	0.000	0.000	0.000
100	A	122	HOH	0	0.012	0.015	25.433	0.056	0.056	0.000	0.000	0.000	0.000
101	A	123	HOH	0	-0.001	0.001	33.479	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	125	HOH	0	-0.067	-0.041	10.405	-0.698	-0.698	0.000	0.000	0.000	0.000
103	A	127	HOH	0	-0.001	-0.001	21.062	0.115	0.115	0.000	0.000	0.000	0.000

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