FMO DATABASE

FMODB ID: P37QL

Calculation Name: 3OL0-A-Xray28

Preferred Name:
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Target Type:
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Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3OL0

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2018-07-26

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	95
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-255361.78954
FMO2-HF: Nuclear repulsion	233375.461302
FMO2-HF: Total energy	-21986.328238
FMO2-MP2: Total energy	-22047.91502

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.
0.71	1.614	-0.014	-0.407	-0.483	-0.001

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 : 0.005 / q_NPA : -0.010

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	-1	HIS	0	0.022	0.017	3.818	0.740	1.644	-0.014	-0.407	-0.483	-0.001
4	A	0	HIS	0	-0.012	0.001	6.456	0.170	0.170	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.035	0.038	10.161	0.125	0.125	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.004	-0.004	12.916	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.015	0.005	16.409	0.013	0.013	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.019	-0.009	19.989	0.007	0.007	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.930	0.981	22.870	0.119	0.119	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.031	-0.046	26.108	0.005	0.005	0.000	0.000	0.000	0.000
11	A	17	THR	0	0.050	-0.002	29.663	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.756	-0.798	31.558	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.013	0.002	32.829	0.000	0.000	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.054	0.025	30.660	0.000	0.000	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.065	-0.022	29.600	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	22	TYR	0	-0.024	-0.039	23.759	0.003	0.003	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.007	-0.002	24.036	0.006	0.006	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.799	0.856	23.554	0.065	0.065	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.001	0.006	21.636	0.011	0.011	0.000	0.000	0.000	0.000
20	A	26	ASN	0	0.038	0.053	23.422	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.070	0.032	24.049	0.007	0.007	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.791	-0.859	25.342	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.014	-0.013	26.614	0.006	0.006	0.000	0.000	0.000	0.000
24	A	30	THR	0	-0.048	-0.030	27.648	0.000	0.000	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.002	0.002	26.250	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.777	-0.866	28.060	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.004	0.006	28.074	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.043	0.018	26.522	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.853	0.919	28.131	0.065	0.065	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.744	-0.860	26.737	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.858	0.905	19.931	0.200	0.200	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.077	-0.037	22.231	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.652	-0.797	22.351	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	40	PRO	0	-0.009	-0.010	18.647	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	41	HIS	0	-0.030	0.001	18.896	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	42	ILE	0	-0.054	-0.013	20.554	0.010	0.010	0.000	0.000	0.000	0.000
37	A	43	GLN	0	-0.028	0.025	14.989	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.024	0.020	16.534	0.020	0.020	0.000	0.000	0.000	0.000
39	A	45	GLN	0	0.023	0.010	9.567	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.020	-0.009	13.808	0.039	0.039	0.000	0.000	0.000	0.000
41	A	47	SER	0	-0.048	-0.045	12.865	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.024	-0.018	14.197	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.882	-0.928	16.513	0.089	0.089	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.002	0.007	18.891	0.011	0.011	0.000	0.000	0.000	0.000
45	A	51	NME	0	0.003	-0.001	16.216	0.013	0.013	0.000	0.000	0.000	0.000
46	A	3	SO4	-2	-1.704	-1.813	22.721	-0.316	-0.316	0.000	0.000	0.000	0.000
47	A	5	SO4	-2	-1.708	-1.802	29.859	-0.153	-0.153	0.000	0.000	0.000	0.000
48	A	2	HOH	0	-0.013	-0.014	21.299	0.000	0.000	0.000	0.000	0.000	0.000
49	A	4	HOH	0	-0.045	-0.032	17.810	0.007	0.007	0.000	0.000	0.000	0.000
50	A	53	HOH	0	-0.027	-0.016	12.868	0.026	0.026	0.000	0.000	0.000	0.000
51	A	54	HOH	0	-0.007	0.014	14.343	0.009	0.009	0.000	0.000	0.000	0.000
52	A	55	HOH	0	-0.032	-0.024	39.868	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	HOH	0	0.002	0.000	12.383	0.017	0.017	0.000	0.000	0.000	0.000
54	A	58	HOH	0	-0.091	-0.096	34.718	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	HOH	0	-0.011	-0.022	31.678	0.002	0.002	0.000	0.000	0.000	0.000
56	A	60	HOH	0	-0.050	-0.038	29.675	0.002	0.002	0.000	0.000	0.000	0.000
57	A	62	HOH	0	-0.036	-0.019	24.825	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	HOH	0	-0.015	0.014	37.833	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	HOH	0	-0.013	-0.020	20.018	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	65	HOH	0	-0.040	-0.029	24.032	0.000	0.000	0.000	0.000	0.000	0.000
61	A	66	HOH	0	0.052	0.071	32.826	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	67	HOH	0	-0.057	-0.041	26.049	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	HOH	0	-0.018	-0.003	32.668	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	HOH	0	-0.044	-0.059	37.116	0.001	0.001	0.000	0.000	0.000	0.000
65	A	70	HOH	0	-0.032	-0.026	30.824	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	73	HOH	0	0.036	0.056	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	75	HOH	0	-0.041	-0.031	32.205	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	HOH	0	-0.026	-0.020	12.791	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	77	HOH	0	0.008	-0.010	25.926	0.001	0.001	0.000	0.000	0.000	0.000
70	A	78	HOH	0	0.001	0.001	6.907	0.025	0.025	0.000	0.000	0.000	0.000
71	A	79	HOH	0	0.018	0.019	28.882	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	HOH	0	-0.042	-0.022	26.722	0.002	0.002	0.000	0.000	0.000	0.000
73	A	93	HOH	0	-0.042	-0.019	30.472	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	HOH	0	-0.036	-0.029	30.757	0.002	0.002	0.000	0.000	0.000	0.000
75	A	96	HOH	0	-0.038	-0.024	14.320	0.013	0.013	0.000	0.000	0.000	0.000
76	A	100	HOH	0	-0.063	-0.046	27.833	0.000	0.000	0.000	0.000	0.000	0.000
77	A	111	HOH	0	-0.065	-0.042	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	114	HOH	0	-0.034	-0.027	12.839	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	125	HOH	0	-0.027	-0.019	19.965	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	131	HOH	0	-0.037	-0.020	31.353	0.001	0.001	0.000	0.000	0.000	0.000
81	A	137	HOH	0	-0.039	-0.016	19.579	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	141	HOH	0	-0.047	-0.044	26.518	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	150	HOH	0	-0.057	-0.033	38.949	0.000	0.000	0.000	0.000	0.000	0.000
84	A	157	HOH	0	-0.040	-0.020	25.248	0.000	0.000	0.000	0.000	0.000	0.000
85	A	169	HOH	0	0.008	0.007	31.613	0.000	0.000	0.000	0.000	0.000	0.000
86	A	175	HOH	0	-0.018	-0.043	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	183	HOH	0	-0.007	-0.009	28.567	0.003	0.003	0.000	0.000	0.000	0.000
88	A	189	HOH	0	-0.034	-0.026	33.966	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	59	HOH	0	-0.045	-0.033	24.633	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	61	HOH	0	0.005	0.008	31.488	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	155	HOH	0	-0.035	-0.028	20.818	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	167	HOH	0	-0.026	-0.027	13.438	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	179	HOH	0	-0.043	-0.021	20.248	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	62	HOH	0	-0.019	-0.010	31.566	0.002	0.002	0.000	0.000	0.000	0.000
95	C	76	HOH	0	0.006	0.001	32.283	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:-3:ACE)