FMO DATABASE

FMODB ID: PGYM1

Calculation Name: 1WU9-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WU9

Chain ID: A

ChEMBL ID:

UniProt ID: Q15691

Base Structure: X-ray

Registration Date: 2019-02-15

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-328675.127018
FMO2-HF: Nuclear repulsion	301316.75203
FMO2-HF: Total energy	-27358.374987
FMO2-MP2: Total energy	-27436.674443

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:190:ACE)

Summations of interaction energy for fragment #1(A:190: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.
1.919	3.143	-0.008	-0.397	-0.819	-0.001

Interaction energy analysis for fragmet #1(A:190:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.016

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	192	GLU	-1	-0.830	-0.923	3.841	0.295	1.190	-0.010	-0.336	-0.549	-0.001
4	A	193	ALA	0	-0.025	-0.004	6.299	0.413	0.413	0.000	0.000	0.000	0.000
5	A	194	ALA	0	-0.022	-0.015	6.298	0.317	0.317	0.000	0.000	0.000	0.000
6	A	195	GLU	-1	-0.930	-0.956	4.148	0.505	0.834	0.002	-0.061	-0.270	0.000
7	A	196	LEU	0	0.020	0.016	7.801	0.224	0.224	0.000	0.000	0.000	0.000
8	A	197	MET	0	-0.038	-0.010	10.853	0.111	0.111	0.000	0.000	0.000	0.000
9	A	198	GLN	0	-0.027	-0.010	10.284	0.080	0.080	0.000	0.000	0.000	0.000
10	A	199	GLN	0	0.053	0.030	12.124	0.027	0.027	0.000	0.000	0.000	0.000
11	A	200	VAL	0	-0.008	-0.010	13.969	0.039	0.039	0.000	0.000	0.000	0.000
12	A	201	ASN	0	-0.022	-0.010	15.382	0.028	0.028	0.000	0.000	0.000	0.000
13	A	202	VAL	0	0.039	0.022	15.700	0.020	0.020	0.000	0.000	0.000	0.000
14	A	203	LEU	0	0.012	0.007	17.732	0.017	0.017	0.000	0.000	0.000	0.000
15	A	204	LYS	1	0.909	0.958	19.999	0.150	0.150	0.000	0.000	0.000	0.000
16	A	205	LEU	0	-0.012	0.005	20.178	0.005	0.005	0.000	0.000	0.000	0.000
17	A	206	THR	0	0.003	0.003	21.443	0.011	0.011	0.000	0.000	0.000	0.000
18	A	207	VAL	0	-0.034	-0.019	23.890	0.005	0.005	0.000	0.000	0.000	0.000
19	A	208	GLU	-1	-0.921	-0.959	25.830	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	209	ASP	-1	-0.920	-0.954	26.326	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	210	LEU	0	0.001	-0.012	26.928	0.004	0.004	0.000	0.000	0.000	0.000
22	A	211	GLU	-1	-0.942	-0.930	29.753	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	212	LYS	1	0.943	0.968	30.738	0.038	0.038	0.000	0.000	0.000	0.000
24	A	213	GLU	-1	-0.854	-0.920	30.898	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	214	ARG	1	0.859	0.932	33.846	0.032	0.032	0.000	0.000	0.000	0.000
26	A	215	ASP	-1	-0.773	-0.868	35.703	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	216	PHE	0	-0.030	0.003	37.279	0.001	0.001	0.000	0.000	0.000	0.000
28	A	217	TYR	0	0.007	-0.032	35.597	0.002	0.002	0.000	0.000	0.000	0.000
29	A	218	PHE	0	0.013	0.016	39.807	0.001	0.001	0.000	0.000	0.000	0.000
30	A	219	GLY	0	0.020	0.007	41.622	0.001	0.001	0.000	0.000	0.000	0.000
31	A	220	LYS	1	0.848	0.909	43.181	0.009	0.009	0.000	0.000	0.000	0.000
32	A	221	LEU	0	0.011	0.005	42.795	0.001	0.001	0.000	0.000	0.000	0.000
33	A	222	ARG	1	0.936	0.973	45.831	0.018	0.018	0.000	0.000	0.000	0.000
34	A	223	ASN	0	0.024	0.010	47.520	0.001	0.001	0.000	0.000	0.000	0.000
35	A	224	ILE	0	0.022	0.010	47.819	0.001	0.001	0.000	0.000	0.000	0.000
36	A	225	GLU	-1	-0.749	-0.826	49.967	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	226	LEU	0	-0.007	0.009	51.857	0.000	0.000	0.000	0.000	0.000	0.000
38	A	227	ILE	0	-0.007	0.006	53.030	0.000	0.000	0.000	0.000	0.000	0.000
39	A	228	CYS	0	-0.032	-0.018	54.085	0.001	0.001	0.000	0.000	0.000	0.000
40	A	229	GLN	0	0.023	0.041	56.025	0.000	0.000	0.000	0.000	0.000	0.000
41	A	230	GLU	-1	-0.909	-0.955	57.821	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	231	ASN	0	-0.086	-0.052	59.745	0.000	0.000	0.000	0.000	0.000	0.000
43	A	232	GLU	-1	-0.937	-0.957	59.967	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	233	GLY	0	-0.042	-0.030	62.220	0.000	0.000	0.000	0.000	0.000	0.000
45	A	234	GLU	-1	-0.867	-0.908	63.882	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	235	ASN	0	-0.131	-0.079	64.783	0.000	0.000	0.000	0.000	0.000	0.000
47	A	236	ASP	-1	-0.768	-0.892	61.700	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	237	PRO	0	-0.034	-0.037	61.304	0.000	0.000	0.000	0.000	0.000	0.000
49	A	238	VAL	0	-0.077	-0.031	56.834	0.000	0.000	0.000	0.000	0.000	0.000
50	A	239	LEU	0	0.059	0.025	56.835	0.000	0.000	0.000	0.000	0.000	0.000
51	A	240	GLN	0	-0.030	0.006	56.578	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	241	ARG	1	0.870	0.929	54.887	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	242	ILE	0	0.019	0.010	51.583	0.000	0.000	0.000	0.000	0.000	0.000
54	A	243	VAL	0	0.051	0.023	51.774	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	244	ASP	-1	-0.885	-0.945	52.373	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	245	ILE	0	-0.086	-0.041	47.512	0.000	0.000	0.000	0.000	0.000	0.000
57	A	246	LEU	0	-0.051	-0.020	47.768	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	247	TYR	0	-0.073	-0.077	47.502	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	248	ALA	0	-0.012	0.020	47.243	0.000	0.000	0.000	0.000	0.000	0.000
60	A	249	THR	0	-0.049	-0.030	44.751	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	250	NME	0	-0.014	-0.001	41.401	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1	HOH	0	-0.105	-0.087	34.241	0.000	0.000	0.000	0.000	0.000	0.000
63	A	3	HOH	0	-0.011	-0.003	41.983	0.000	0.000	0.000	0.000	0.000	0.000
64	A	4	HOH	0	-0.036	-0.025	53.233	0.000	0.000	0.000	0.000	0.000	0.000
65	A	11	HOH	0	-0.019	-0.016	52.515	0.000	0.000	0.000	0.000	0.000	0.000
66	A	13	HOH	0	-0.028	-0.019	45.598	0.000	0.000	0.000	0.000	0.000	0.000
67	A	14	HOH	0	-0.054	-0.030	36.409	0.001	0.001	0.000	0.000	0.000	0.000
68	A	15	HOH	0	-0.017	-0.020	20.350	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	16	HOH	0	0.038	0.034	36.582	0.000	0.000	0.000	0.000	0.000	0.000
70	A	19	HOH	0	-0.027	-0.025	40.559	0.000	0.000	0.000	0.000	0.000	0.000
71	A	21	HOH	0	-0.038	-0.030	35.941	0.001	0.001	0.000	0.000	0.000	0.000
72	A	24	HOH	0	0.010	0.015	47.536	0.000	0.000	0.000	0.000	0.000	0.000
73	A	25	HOH	0	0.031	0.020	14.890	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	26	HOH	0	-0.021	-0.006	50.023	0.000	0.000	0.000	0.000	0.000	0.000
75	A	27	HOH	0	0.040	0.031	44.505	0.000	0.000	0.000	0.000	0.000	0.000
76	A	30	HOH	0	-0.057	-0.041	44.301	0.000	0.000	0.000	0.000	0.000	0.000
77	A	31	HOH	0	0.026	0.015	61.503	0.000	0.000	0.000	0.000	0.000	0.000
78	A	38	HOH	0	0.013	0.018	68.023	0.000	0.000	0.000	0.000	0.000	0.000
79	A	40	HOH	0	-0.027	-0.046	53.747	0.000	0.000	0.000	0.000	0.000	0.000
80	A	45	HOH	0	-0.055	-0.036	63.869	0.000	0.000	0.000	0.000	0.000	0.000
81	A	48	HOH	0	-0.041	-0.035	9.661	0.034	0.034	0.000	0.000	0.000	0.000
82	A	50	HOH	0	0.076	0.060	60.359	0.000	0.000	0.000	0.000	0.000	0.000
83	A	53	HOH	0	0.014	0.013	5.817	-0.332	-0.332	0.000	0.000	0.000	0.000
84	A	59	HOH	0	-0.048	-0.034	50.348	0.000	0.000	0.000	0.000	0.000	0.000
85	A	66	HOH	0	-0.009	-0.009	59.165	0.000	0.000	0.000	0.000	0.000	0.000
86	A	68	HOH	0	-0.015	-0.018	18.893	0.001	0.001	0.000	0.000	0.000	0.000
87	A	72	HOH	0	0.023	0.017	16.383	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	75	HOH	0	-0.014	-0.020	10.444	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	78	HOH	0	-0.052	-0.026	51.440	0.000	0.000	0.000	0.000	0.000	0.000
90	A	88	HOH	0	0.013	0.023	12.948	0.020	0.020	0.000	0.000	0.000	0.000
91	A	94	HOH	0	-0.054	-0.030	28.606	0.001	0.001	0.000	0.000	0.000	0.000
92	A	98	HOH	0	0.014	0.006	55.644	0.000	0.000	0.000	0.000	0.000	0.000
93	A	99	HOH	0	-0.068	-0.041	57.084	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	HOH	0	-0.026	-0.013	54.278	0.000	0.000	0.000	0.000	0.000	0.000
95	A	104	HOH	0	-0.029	-0.016	7.506	0.071	0.071	0.000	0.000	0.000	0.000
96	A	105	HOH	0	-0.028	-0.031	61.502	0.000	0.000	0.000	0.000	0.000	0.000
97	A	110	HOH	0	-0.013	-0.009	54.277	0.000	0.000	0.000	0.000	0.000	0.000
98	B	102	HOH	0	-0.030	-0.031	14.470	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:190:ACE)