FMO DATABASE

FMODB ID: P8JYY

Calculation Name: 3GWK-C-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3GWK

Chain ID: C

ChEMBL ID:

UniProt ID: Q8DZR0

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-585885.089217
FMO2-HF: Nuclear repulsion	547379.537733
FMO2-HF: Total energy	-38505.551483
FMO2-MP2: Total energy	-38617.976801

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(C:0:GLY)

Summations of interaction energy for fragment #1(C:0:GLY)

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.
-153.267	-149.108	0.545	-1.952	-2.753	-0.015

Interaction energy analysis for fragmet #1(C:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.925

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	C	2	MET	0	0.090	0.048	3.791	1.611	2.910	-0.003	-0.528	-0.768	-0.003
4	C	3	SER	0	-0.088	-0.021	2.553	3.711	4.608	0.299	-0.404	-0.793	-0.003
5	C	4	GLN	0	-0.046	-0.047	3.013	-0.934	0.900	0.250	-1.010	-1.074	-0.009
6	C	5	ILE	0	0.033	0.027	5.373	5.851	5.980	-0.001	-0.010	-0.118	0.000
7	C	6	LYS	1	0.901	0.937	8.512	29.796	29.796	0.000	0.000	0.000	0.000
8	C	7	LEU	0	-0.031	0.012	11.334	1.327	1.327	0.000	0.000	0.000	0.000
9	C	8	THR	0	0.055	0.027	12.958	-1.361	-1.361	0.000	0.000	0.000	0.000
10	C	9	PRO	0	0.100	0.043	14.284	0.212	0.212	0.000	0.000	0.000	0.000
11	C	10	GLU	-1	-0.872	-0.939	16.262	-16.240	-16.240	0.000	0.000	0.000	0.000
12	C	11	GLU	-1	-0.914	-0.965	17.183	-17.591	-17.591	0.000	0.000	0.000	0.000
13	C	12	LEU	0	-0.039	-0.020	12.489	0.448	0.448	0.000	0.000	0.000	0.000
14	C	13	ARG	1	0.837	0.892	17.002	17.126	17.126	0.000	0.000	0.000	0.000
15	C	14	SER	0	-0.039	-0.012	20.213	1.000	1.000	0.000	0.000	0.000	0.000
16	C	15	SER	0	-0.112	-0.071	18.856	0.779	0.779	0.000	0.000	0.000	0.000
17	C	16	ALA	0	0.044	0.034	19.616	0.487	0.487	0.000	0.000	0.000	0.000
18	C	17	GLN	0	0.052	0.033	21.171	0.416	0.416	0.000	0.000	0.000	0.000
19	C	18	LYS	1	0.869	0.924	23.040	14.147	14.147	0.000	0.000	0.000	0.000
20	C	19	TYR	0	-0.013	0.006	19.708	0.329	0.329	0.000	0.000	0.000	0.000
21	C	20	THR	0	0.039	0.011	24.241	0.578	0.578	0.000	0.000	0.000	0.000
22	C	21	ALA	0	-0.042	-0.017	26.233	0.478	0.478	0.000	0.000	0.000	0.000
23	C	22	GLY	0	0.012	0.005	27.874	0.403	0.403	0.000	0.000	0.000	0.000
24	C	23	SER	0	-0.015	-0.029	26.802	0.477	0.477	0.000	0.000	0.000	0.000
25	C	24	GLN	0	-0.022	-0.022	28.804	0.709	0.709	0.000	0.000	0.000	0.000
26	C	25	GLN	0	-0.046	-0.026	31.885	0.101	0.101	0.000	0.000	0.000	0.000
27	C	26	VAL	0	-0.013	0.005	30.386	0.303	0.303	0.000	0.000	0.000	0.000
28	C	27	THR	0	0.010	0.009	31.863	0.264	0.264	0.000	0.000	0.000	0.000
29	C	28	GLU	-1	-0.948	-0.975	34.424	-7.756	-7.756	0.000	0.000	0.000	0.000
30	C	29	VAL	0	-0.017	-0.006	36.773	0.253	0.253	0.000	0.000	0.000	0.000
31	C	30	LEU	0	-0.013	-0.006	35.319	0.229	0.229	0.000	0.000	0.000	0.000
32	C	31	ASN	0	-0.001	-0.007	37.125	0.172	0.172	0.000	0.000	0.000	0.000
33	C	32	LEU	0	0.026	0.026	40.211	0.218	0.218	0.000	0.000	0.000	0.000
34	C	33	LEU	0	-0.015	-0.026	40.920	0.210	0.210	0.000	0.000	0.000	0.000
35	C	34	THR	0	-0.014	-0.006	40.808	0.117	0.117	0.000	0.000	0.000	0.000
36	C	35	GLN	0	-0.057	-0.027	43.458	0.253	0.253	0.000	0.000	0.000	0.000
37	C	36	GLU	-1	-0.931	-0.966	46.219	-6.390	-6.390	0.000	0.000	0.000	0.000
38	C	37	GLN	0	-0.068	-0.041	44.555	0.141	0.141	0.000	0.000	0.000	0.000
39	C	38	ALA	0	0.048	0.040	47.663	0.108	0.108	0.000	0.000	0.000	0.000
40	C	39	VAL	0	0.009	0.005	49.608	0.162	0.162	0.000	0.000	0.000	0.000
41	C	40	ILE	0	-0.069	-0.054	49.657	0.154	0.154	0.000	0.000	0.000	0.000
42	C	41	ASP	-1	-0.917	-0.961	51.030	-5.993	-5.993	0.000	0.000	0.000	0.000
43	C	42	GLU	-1	-0.973	-0.963	52.485	-5.937	-5.937	0.000	0.000	0.000	0.000
44	C	43	ASN	0	-0.155	-0.084	55.428	0.246	0.246	0.000	0.000	0.000	0.000
45	C	44	TRP	0	-0.101	-0.047	54.307	0.078	0.078	0.000	0.000	0.000	0.000
46	C	45	ASP	-1	-0.927	-0.954	57.116	-5.321	-5.321	0.000	0.000	0.000	0.000
47	C	46	GLY	0	0.013	0.008	58.932	0.046	0.046	0.000	0.000	0.000	0.000
48	C	47	SER	0	-0.019	-0.013	55.686	-0.043	-0.043	0.000	0.000	0.000	0.000
49	C	48	THR	0	-0.070	-0.031	54.894	-0.073	-0.073	0.000	0.000	0.000	0.000
50	C	49	PHE	0	0.016	-0.010	50.853	-0.064	-0.064	0.000	0.000	0.000	0.000
51	C	50	ASP	-1	-0.744	-0.861	50.270	-6.111	-6.111	0.000	0.000	0.000	0.000
52	C	51	SER	0	-0.077	-0.041	48.143	-0.199	-0.199	0.000	0.000	0.000	0.000
53	C	52	PHE	0	-0.049	-0.036	46.169	-0.157	-0.157	0.000	0.000	0.000	0.000
54	C	53	GLU	-1	-0.842	-0.901	45.345	-6.634	-6.634	0.000	0.000	0.000	0.000
55	C	54	ALA	0	-0.014	-0.011	45.022	-0.174	-0.174	0.000	0.000	0.000	0.000
56	C	55	GLN	0	-0.037	-0.028	42.199	-0.341	-0.341	0.000	0.000	0.000	0.000
57	C	56	PHE	0	-0.001	0.007	40.790	-0.286	-0.286	0.000	0.000	0.000	0.000
58	C	57	ASN	0	0.004	-0.003	40.223	-0.305	-0.305	0.000	0.000	0.000	0.000
59	C	58	GLU	-1	-0.997	-0.993	38.149	-8.130	-8.130	0.000	0.000	0.000	0.000
60	C	59	LEU	0	-0.041	-0.032	35.676	-0.353	-0.353	0.000	0.000	0.000	0.000
61	C	60	SER	0	0.040	0.030	35.306	-0.416	-0.416	0.000	0.000	0.000	0.000
62	C	61	PRO	0	-0.002	-0.007	34.221	-0.284	-0.284	0.000	0.000	0.000	0.000
63	C	62	LYS	1	0.922	0.957	29.962	9.640	9.640	0.000	0.000	0.000	0.000
64	C	63	ILE	0	0.028	0.021	30.629	-0.403	-0.403	0.000	0.000	0.000	0.000
65	C	64	THR	0	0.007	0.002	31.217	-0.198	-0.198	0.000	0.000	0.000	0.000
66	C	65	GLU	-1	-0.950	-0.974	25.355	-12.078	-12.078	0.000	0.000	0.000	0.000
67	C	66	PHE	0	-0.042	-0.011	25.762	-0.539	-0.539	0.000	0.000	0.000	0.000
68	C	67	ALA	0	0.033	0.010	26.543	-0.441	-0.441	0.000	0.000	0.000	0.000
69	C	68	GLN	0	0.027	0.026	25.795	-0.426	-0.426	0.000	0.000	0.000	0.000
70	C	69	LEU	0	0.029	0.016	20.364	-0.536	-0.536	0.000	0.000	0.000	0.000
71	C	70	LEU	0	-0.083	-0.038	21.984	-0.729	-0.729	0.000	0.000	0.000	0.000
72	C	71	GLU	-1	-0.757	-0.872	22.817	-12.921	-12.921	0.000	0.000	0.000	0.000
73	C	72	ASP	-1	-0.860	-0.922	19.867	-15.953	-15.953	0.000	0.000	0.000	0.000
74	C	73	ILE	0	-0.024	-0.019	17.592	-1.013	-1.013	0.000	0.000	0.000	0.000
75	C	74	ASN	0	-0.079	-0.054	18.288	-1.111	-1.111	0.000	0.000	0.000	0.000
76	C	75	GLN	0	-0.006	0.000	19.588	-0.843	-0.843	0.000	0.000	0.000	0.000
77	C	76	GLN	0	-0.059	-0.040	14.507	-2.048	-2.048	0.000	0.000	0.000	0.000
78	C	77	LEU	0	-0.052	-0.026	14.470	-1.443	-1.443	0.000	0.000	0.000	0.000
79	C	78	LEU	0	-0.023	-0.012	15.840	-0.660	-0.660	0.000	0.000	0.000	0.000
80	C	79	LYS	1	0.943	0.980	15.354	15.523	15.523	0.000	0.000	0.000	0.000
81	C	80	VAL	0	-0.022	-0.016	10.216	-1.323	-1.323	0.000	0.000	0.000	0.000
82	C	81	ALA	0	-0.023	-0.010	12.446	-1.220	-1.220	0.000	0.000	0.000	0.000
83	C	82	ASP	-1	-0.834	-0.904	14.853	-16.798	-16.798	0.000	0.000	0.000	0.000
84	C	83	ILE	0	-0.068	-0.027	10.073	-0.394	-0.394	0.000	0.000	0.000	0.000
85	C	84	ILE	0	-0.021	-0.016	9.581	-1.365	-1.365	0.000	0.000	0.000	0.000
86	C	85	GLU	-1	-0.791	-0.877	11.892	-16.444	-16.444	0.000	0.000	0.000	0.000
87	C	86	GLN	0	-0.079	-0.048	14.673	1.085	1.085	0.000	0.000	0.000	0.000
88	C	87	THR	0	-0.033	-0.027	9.673	-0.790	-0.790	0.000	0.000	0.000	0.000
89	C	88	ASP	-1	-0.930	-0.954	12.870	-22.336	-22.336	0.000	0.000	0.000	0.000
90	C	89	ALA	0	-0.029	-0.016	14.814	0.959	0.959	0.000	0.000	0.000	0.000
91	C	90	ASP	-1	-0.852	-0.927	14.787	-17.948	-17.948	0.000	0.000	0.000	0.000
92	C	91	ILE	0	-0.088	-0.059	10.795	0.332	0.332	0.000	0.000	0.000	0.000
93	C	92	ALA	0	-0.018	-0.003	15.415	0.861	0.861	0.000	0.000	0.000	0.000
94	C	93	SER	0	-0.061	-0.028	18.764	1.070	1.070	0.000	0.000	0.000	0.000
95	C	94	GLN	0	-0.072	-0.036	16.538	0.973	0.973	0.000	0.000	0.000	0.000
96	C	95	ILE	0	-0.071	-0.021	14.778	-0.032	-0.032	0.000	0.000	0.000	0.000
97	C	96	SER	0	-0.055	-0.038	18.228	0.584	0.584	0.000	0.000	0.000	0.000
98	C	97	GLY	-1	-0.953	-0.956	19.902	-14.313	-14.313	0.000	0.000	0.000	0.000
99	C	98	SO4	-2	-1.892	-1.943	18.454	-31.836	-31.836	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:GLY)