FMO DATABASE

FMODB ID: PK273

Calculation Name: 3KWR-A-Xray26

Preferred Name:
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Target Type:
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Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3KWR

Chain ID: A

ChEMBL ID:
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UniProt ID: F9UPE7

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	178
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-708670.115367
FMO2-HF: Nuclear repulsion	669218.113951
FMO2-HF: Total energy	-39452.001416
FMO2-MP2: Total energy	-39565.081837

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:6:ACE)

Summations of interaction energy for fragment #1(A:6: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.
0.925	1.659	-0.01	-0.3	-0.425	0

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.023

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].
3	A	8	VAL	0	-0.014	0.013	3.867	1.330	2.055	-0.009	-0.297	-0.420
4	A	9	LYS	1	0.904	0.954	6.662	0.873	0.873	0.000	0.000	0.000
5	A	10	TYR	0	-0.009	-0.024	9.856	0.116	0.116	0.000	0.000	0.000
6	A	11	PRO	0	-0.062	-0.004	13.410	-0.029	-0.029	0.000	0.000	0.000
7	A	12	ALA	0	0.056	0.026	16.646	0.026	0.026	0.000	0.000	0.000
8	A	13	ILE	0	-0.020	-0.022	19.147	0.009	0.009	0.000	0.000	0.000
9	A	14	PHE	0	-0.021	-0.008	19.501	-0.003	-0.003	0.000	0.000	0.000
10	A	15	ARG	1	0.801	0.866	24.373	0.107	0.107	0.000	0.000	0.000
11	A	16	ASP	-1	-0.832	-0.902	28.130	-0.097	-0.097	0.000	0.000	0.000
12	A	17	GLU	-1	-0.773	-0.855	30.725	-0.080	-0.080	0.000	0.000	0.000
13	A	18	GLY	0	-0.006	0.007	33.046	0.005	0.005	0.000	0.000	0.000
14	A	19	THR	0	-0.055	-0.048	34.616	-0.002	-0.002	0.000	0.000	0.000
15	A	20	TYR	0	-0.082	-0.060	29.376	-0.002	-0.002	0.000	0.000	0.000
16	A	21	TRP	0	0.014	0.013	26.061	0.001	0.001	0.000	0.000	0.000
17	A	22	ASP	-1	-0.705	-0.819	26.818	-0.121	-0.121	0.000	0.000	0.000
18	A	23	VAL	0	-0.043	-0.019	20.220	-0.001	-0.001	0.000	0.000	0.000
19	A	24	ARG	1	0.885	0.929	22.401	0.114	0.114	0.000	0.000	0.000
20	A	25	PHE	0	0.043	0.010	15.645	-0.008	-0.008	0.000	0.000	0.000
21	A	26	PRO	0	-0.029	0.003	19.988	0.011	0.011	0.000	0.000	0.000
22	A	27	ASP	-1	-0.686	-0.800	16.874	-0.128	-0.128	0.000	0.000	0.000
23	A	28	VAL	0	0.034	0.022	15.037	0.010	0.010	0.000	0.000	0.000
24	A	29	PRO	0	0.053	0.024	18.502	-0.013	-0.013	0.000	0.000	0.000
25	A	30	ALA	0	0.006	0.005	20.589	0.001	0.001	0.000	0.000	0.000
26	A	31	ALA	0	0.017	0.020	17.699	-0.002	-0.002	0.000	0.000	0.000
27	A	32	GLN	0	-0.065	-0.022	19.715	-0.009	-0.009	0.000	0.000	0.000
28	A	33	THR	0	0.021	0.017	20.779	0.003	0.003	0.000	0.000	0.000
29	A	34	PHE	0	0.049	0.027	23.748	0.010	0.010	0.000	0.000	0.000
30	A	35	GLY	0	0.014	0.015	25.036	-0.012	-0.012	0.000	0.000	0.000
31	A	36	ALA	0	0.026	0.016	26.240	0.007	0.007	0.000	0.000	0.000
32	A	37	SER	0	0.010	0.017	26.287	0.003	0.003	0.000	0.000	0.000
33	A	38	VAL	0	0.073	0.031	22.498	-0.009	-0.009	0.000	0.000	0.000
34	A	39	GLN	0	0.000	0.004	18.298	0.000	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.004	0.012	20.992	-0.021	-0.021	0.000	0.000	0.000
36	A	41	ALA	0	0.001	0.009	21.873	-0.014	-0.014	0.000	0.000	0.000
37	A	42	ALA	0	0.031	0.007	17.857	-0.015	-0.015	0.000	0.000	0.000
38	A	43	ASP	-1	-0.755	-0.846	17.254	-0.345	-0.345	0.000	0.000	0.000
39	A	44	ASN	0	-0.031	-0.020	17.586	-0.038	-0.038	0.000	0.000	0.000
40	A	45	ALA	0	-0.004	0.001	17.540	-0.004	-0.004	0.000	0.000	0.000
41	A	46	ALA	0	0.027	0.022	13.183	-0.011	-0.011	0.000	0.000	0.000
42	A	47	ASN	0	0.022	0.009	14.036	-0.074	-0.074	0.000	0.000	0.000
43	A	48	ALA	0	-0.012	0.005	16.402	0.017	0.017	0.000	0.000	0.000
44	A	49	LEU	0	-0.013	-0.019	12.299	0.025	0.025	0.000	0.000	0.000
45	A	50	ALA	0	0.009	0.017	12.948	0.019	0.019	0.000	0.000	0.000
46	A	51	ILE	0	0.002	0.003	13.835	0.046	0.046	0.000	0.000	0.000
47	A	52	ALA	0	-0.027	-0.008	17.026	0.029	0.029	0.000	0.000	0.000
48	A	53	LEU	0	0.001	0.000	11.919	0.035	0.035	0.000	0.000	0.000
49	A	54	PHE	0	0.012	0.031	14.258	0.016	0.016	0.000	0.000	0.000
50	A	55	GLU	-1	-0.920	-0.979	14.996	-0.041	-0.041	0.000	0.000	0.000
51	A	56	GLN	0	-0.093	-0.021	15.252	0.043	0.043	0.000	0.000	0.000
52	A	57	SER	0	-0.056	-0.023	14.036	0.000	0.000	0.000	0.000	0.000
53	A	58	LEU	0	0.058	0.006	8.381	-0.027	-0.027	0.000	0.000	0.000
54	A	59	PRO	0	-0.026	0.026	12.654	0.051	0.051	0.000	0.000	0.000
55	A	60	PRO	0	0.042	0.032	13.290	-0.027	-0.027	0.000	0.000	0.000
56	A	61	ALA	0	0.039	0.018	12.871	-0.026	-0.026	0.000	0.000	0.000
57	A	62	SER	0	-0.048	-0.049	14.755	0.042	0.042	0.000	0.000	0.000
58	A	63	ASP	-1	-0.766	-0.862	17.390	-0.085	-0.085	0.000	0.000	0.000
59	A	64	PRO	0	0.041	0.014	17.931	0.012	0.012	0.000	0.000	0.000
60	A	65	GLN	0	-0.060	-0.009	21.084	0.007	0.007	0.000	0.000	0.000
61	A	66	TYR	0	-0.065	-0.066	22.311	0.007	0.007	0.000	0.000	0.000
62	A	67	TRP	0	-0.010	-0.001	19.834	0.002	0.002	0.000	0.000	0.000
63	A	68	ARG	1	0.846	0.945	26.031	0.058	0.058	0.000	0.000	0.000
64	A	69	LEU	0	0.052	0.026	24.806	-0.003	-0.003	0.000	0.000	0.000
65	A	70	ALA	0	0.023	0.008	29.117	0.008	0.008	0.000	0.000	0.000
66	A	71	SER	0	0.027	-0.008	30.729	-0.005	-0.005	0.000	0.000	0.000
67	A	72	THR	0	0.027	0.016	31.789	-0.003	-0.003	0.000	0.000	0.000
68	A	73	GLU	-1	-0.719	-0.819	27.032	-0.103	-0.103	0.000	0.000	0.000
69	A	74	PHE	0	-0.047	-0.015	22.699	0.005	0.005	0.000	0.000	0.000
70	A	75	VAL	0	0.015	0.007	18.967	-0.009	-0.009	0.000	0.000	0.000
71	A	76	VAL	0	-0.004	0.015	17.037	0.006	0.006	0.000	0.000	0.000
72	A	77	TRP	0	0.012	0.000	12.715	0.000	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.009	0.015	13.489	-0.023	-0.023	0.000	0.000	0.000
74	A	79	THR	0	-0.006	-0.012	7.451	-0.064	-0.064	0.000	0.000	0.000
75	A	80	MET	0	-0.026	0.003	7.972	0.161	0.161	0.000	0.000	0.000
76	A	81	ALA	0	0.010	0.015	9.108	-0.289	-0.289	0.000	0.000	0.000
77	A	82	ASP	-1	-0.835	-0.909	7.209	-0.799	-0.799	0.000	0.000	0.000
78	A	83	VAL	0	-0.053	-0.012	9.658	-0.051	-0.051	0.000	0.000	0.000
79	A	84	GLN	0	-0.026	0.005	8.049	0.134	0.134	0.000	0.000	0.000
80	A	85	PHE	0	-0.040	-0.038	13.007	-0.006	-0.006	0.000	0.000	0.000
81	A	86	GLY	0	0.023	0.024	15.787	0.021	0.021	0.000	0.000	0.000
82	A	87	PRO	0	-0.076	-0.071	15.373	-0.001	-0.001	0.000	0.000	0.000
83	A	88	GLY	0	-0.028	-0.013	13.813	0.003	0.003	0.000	0.000	0.000
84	A	89	ALA	0	0.062	0.055	11.270	0.038	0.038	0.000	0.000	0.000
85	A	90	NME	0	-0.059	-0.020	8.750	-0.009	-0.009	0.000	0.000	0.000
86	A	97	SO4	-2	-1.732	-1.843	14.497	-0.259	-0.259	0.000	0.000	0.000
87	A	98	GOL	0	0.011	0.023	18.144	-0.016	-0.016	0.000	0.000	0.000
88	A	99	HOH	0	-0.047	-0.027	10.714	0.052	0.052	0.000	0.000	0.000
89	A	100	HOH	0	0.001	-0.008	21.963	0.007	0.007	0.000	0.000	0.000
90	A	101	HOH	0	0.042	0.032	23.768	-0.001	-0.001	0.000	0.000	0.000
91	A	102	HOH	0	-0.023	-0.026	17.582	0.002	0.002	0.000	0.000	0.000
92	A	103	HOH	0	-0.007	-0.023	16.981	-0.015	-0.015	0.000	0.000	0.000
93	A	104	HOH	0	0.005	0.000	11.050	0.041	0.041	0.000	0.000	0.000
94	A	106	HOH	0	-0.068	-0.043	22.910	0.007	0.007	0.000	0.000	0.000
95	A	107	HOH	0	0.001	0.008	25.391	0.004	0.004	0.000	0.000	0.000
96	A	108	HOH	0	-0.033	-0.017	25.607	-0.001	-0.001	0.000	0.000	0.000
97	A	109	HOH	0	0.001	-0.005	20.362	-0.007	-0.007	0.000	0.000	0.000
98	A	110	HOH	0	-0.022	-0.017	21.829	0.000	0.000	0.000	0.000	0.000
99	A	111	HOH	0	-0.070	-0.054	29.248	0.001	0.001	0.000	0.000	0.000
100	A	112	HOH	0	-0.044	-0.026	18.388	0.006	0.006	0.000	0.000	0.000
101	A	113	HOH	0	-0.007	-0.004	15.966	0.018	0.018	0.000	0.000	0.000
102	A	114	HOH	0	-0.040	-0.030	21.772	0.009	0.009	0.000	0.000	0.000
103	A	115	HOH	0	-0.026	-0.017	20.378	0.005	0.005	0.000	0.000	0.000
104	A	116	HOH	0	-0.038	-0.033	18.231	0.006	0.006	0.000	0.000	0.000
105	A	117	HOH	0	-0.016	0.004	24.776	0.001	0.001	0.000	0.000	0.000
106	A	119	HOH	0	0.009	0.008	21.052	-0.002	-0.002	0.000	0.000	0.000
107	A	121	HOH	0	-0.013	-0.015	21.884	0.005	0.005	0.000	0.000	0.000
108	A	122	HOH	0	0.016	0.006	12.710	-0.007	-0.007	0.000	0.000	0.000
109	A	123	HOH	0	-0.020	-0.017	22.638	0.001	0.001	0.000	0.000	0.000
110	A	124	HOH	0	0.030	0.018	10.522	0.002	0.002	0.000	0.000	0.000
111	A	125	HOH	0	-0.068	-0.053	8.484	0.142	0.142	0.000	0.000	0.000
112	A	126	HOH	0	0.044	0.037	25.715	0.002	0.002	0.000	0.000	0.000
113	A	127	HOH	0	-0.055	-0.054	14.187	0.000	0.000	0.000	0.000	0.000
114	A	128	HOH	0	-0.019	-0.019	17.368	0.007	0.007	0.000	0.000	0.000
115	A	129	HOH	0	-0.026	-0.025	4.642	-0.004	0.005	-0.001	-0.003	-0.005
116	A	131	HOH	0	-0.040	-0.034	29.601	-0.002	-0.002	0.000	0.000	0.000
117	A	132	HOH	0	0.003	-0.006	27.196	0.000	0.000	0.000	0.000	0.000
118	A	133	HOH	0	0.000	0.000	19.987	-0.003	-0.003	0.000	0.000	0.000
119	A	134	HOH	0	-0.025	-0.023	15.431	0.002	0.002	0.000	0.000	0.000
120	A	135	HOH	0	-0.045	-0.032	23.036	0.007	0.007	0.000	0.000	0.000
121	A	136	HOH	0	-0.002	-0.005	11.515	-0.043	-0.043	0.000	0.000	0.000
122	A	138	HOH	0	-0.017	-0.022	6.120	-0.239	-0.239	0.000	0.000	0.000
123	A	139	HOH	0	-0.035	-0.028	14.013	0.009	0.009	0.000	0.000	0.000
124	A	140	HOH	0	-0.036	-0.043	15.207	-0.025	-0.025	0.000	0.000	0.000
125	A	141	HOH	0	-0.041	-0.022	21.321	0.003	0.003	0.000	0.000	0.000
126	A	142	HOH	0	-0.026	-0.012	29.394	0.002	0.002	0.000	0.000	0.000
127	A	143	HOH	0	-0.032	-0.021	25.954	0.002	0.002	0.000	0.000	0.000
128	A	147	HOH	0	-0.031	-0.019	15.012	0.009	0.009	0.000	0.000	0.000
129	A	148	HOH	0	-0.053	-0.041	12.467	0.020	0.020	0.000	0.000	0.000
130	A	149	HOH	0	-0.048	-0.045	15.670	0.002	0.002	0.000	0.000	0.000
131	A	150	HOH	0	-0.060	-0.041	18.673	-0.004	-0.004	0.000	0.000	0.000
132	A	151	HOH	0	0.000	0.003	33.771	0.000	0.000	0.000	0.000	0.000
133	A	152	HOH	0	-0.012	-0.017	25.975	0.006	0.006	0.000	0.000	0.000
134	A	153	HOH	0	-0.028	-0.016	16.694	0.000	0.000	0.000	0.000	0.000
135	A	154	HOH	0	-0.031	-0.027	23.257	0.000	0.000	0.000	0.000	0.000
136	A	155	HOH	0	-0.019	-0.012	21.799	0.004	0.004	0.000	0.000	0.000
137	A	156	HOH	0	0.016	0.036	21.269	-0.003	-0.003	0.000	0.000	0.000
138	A	157	HOH	0	0.004	0.016	14.300	0.006	0.006	0.000	0.000	0.000
139	A	158	HOH	0	-0.049	-0.030	29.869	0.002	0.002	0.000	0.000	0.000
140	A	159	HOH	0	-0.051	-0.039	33.604	0.002	0.002	0.000	0.000	0.000
141	A	162	HOH	0	-0.055	-0.044	18.609	0.007	0.007	0.000	0.000	0.000
142	A	163	HOH	0	0.027	0.018	17.801	0.013	0.013	0.000	0.000	0.000
143	A	164	HOH	0	0.028	0.020	11.450	-0.021	-0.021	0.000	0.000	0.000
144	A	166	HOH	0	-0.017	-0.020	22.764	0.005	0.005	0.000	0.000	0.000
145	A	168	HOH	0	0.026	0.021	15.727	-0.009	-0.009	0.000	0.000	0.000
146	A	171	HOH	0	-0.050	-0.035	21.545	0.011	0.011	0.000	0.000	0.000
147	A	172	HOH	0	-0.022	-0.031	18.807	0.001	0.001	0.000	0.000	0.000
148	A	174	HOH	0	-0.040	-0.024	32.250	-0.001	-0.001	0.000	0.000	0.000
149	A	176	HOH	0	0.008	-0.005	8.145	0.152	0.152	0.000	0.000	0.000
150	A	178	HOH	0	0.023	0.015	10.254	0.066	0.066	0.000	0.000	0.000
151	A	179	HOH	0	-0.038	-0.031	30.336	0.000	0.000	0.000	0.000	0.000
152	A	183	HOH	0	0.001	-0.004	7.248	-0.012	-0.012	0.000	0.000	0.000
153	A	184	HOH	0	0.026	0.026	28.951	-0.001	-0.001	0.000	0.000	0.000
154	A	185	HOH	0	-0.006	-0.007	21.623	-0.001	-0.001	0.000	0.000	0.000
155	A	186	HOH	0	-0.047	-0.039	26.277	0.001	0.001	0.000	0.000	0.000
156	A	187	HOH	0	-0.049	-0.041	11.029	0.009	0.009	0.000	0.000	0.000
157	A	189	HOH	0	-0.016	-0.009	33.384	0.002	0.002	0.000	0.000	0.000
158	A	190	HOH	0	0.023	0.026	12.987	0.014	0.014	0.000	0.000	0.000
159	A	192	HOH	0	-0.009	-0.013	26.187	0.002	0.002	0.000	0.000	0.000
160	A	193	HOH	0	0.024	0.040	23.824	0.002	0.002	0.000	0.000	0.000
161	A	195	HOH	0	-0.026	-0.018	32.314	0.002	0.002	0.000	0.000	0.000
162	A	196	HOH	0	0.010	0.015	5.586	0.131	0.131	0.000	0.000	0.000
163	A	197	HOH	0	0.007	0.015	31.247	0.000	0.000	0.000	0.000	0.000
164	A	198	HOH	0	0.027	0.027	35.440	0.001	0.001	0.000	0.000	0.000
165	A	199	HOH	0	0.036	0.029	18.437	0.003	0.003	0.000	0.000	0.000
166	A	201	HOH	0	-0.030	-0.022	12.233	0.000	0.000	0.000	0.000	0.000
167	A	203	HOH	0	-0.008	0.000	36.843	0.000	0.000	0.000	0.000	0.000
168	A	204	HOH	0	0.028	0.019	20.814	-0.006	-0.006	0.000	0.000	0.000
169	A	206	HOH	0	-0.033	-0.024	15.617	0.003	0.003	0.000	0.000	0.000
170	A	207	HOH	0	-0.114	-0.119	25.541	0.001	0.001	0.000	0.000	0.000
171	A	208	HOH	0	-0.039	-0.025	34.156	0.002	0.002	0.000	0.000	0.000
172	A	210	HOH	0	-0.060	-0.043	33.468	0.001	0.001	0.000	0.000	0.000
173	A	213	HOH	0	-0.032	-0.017	32.895	0.002	0.002	0.000	0.000	0.000
174	A	214	HOH	0	0.025	0.014	28.299	-0.003	-0.003	0.000	0.000	0.000
175	A	217	HOH	0	-0.055	-0.038	35.388	0.002	0.002	0.000	0.000	0.000
176	A	218	HOH	0	0.010	0.013	21.947	-0.002	-0.002	0.000	0.000	0.000
177	B	144	HOH	0	0.033	0.022	13.209	-0.013	-0.013	0.000	0.000	0.000
178	B	178	HOH	0	-0.020	-0.008	19.484	-0.004	-0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)