FMO DATABASE

FMODB ID: P2ZRP

Calculation Name: 3PUC-A-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3PUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2017-11-22

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	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	101
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-641572.707388
FMO2-HF: Nuclear repulsion	604487.179272
FMO2-HF: Total energy	-37085.528117
FMO2-MP2: Total energy	-37191.875548

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-171.306	-165.86	9.205	-9	-5.65	-0.127

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.902

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	3	ILE	0	0.013	0.005	3.805	0.185	0.810	0.002	-0.267	-0.359	0.000
4	A	4	SER	0	0.007	0.008	6.376	3.427	3.427	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.036	-0.028	10.010	-0.252	-0.252	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.925	0.959	12.716	17.712	17.712	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.005	0.008	16.074	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.023	-0.002	18.055	0.400	0.400	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.004	-0.002	20.728	0.127	0.127	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.025	-0.009	23.352	-0.188	-0.188	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.048	-0.039	25.639	0.402	0.402	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.039	0.011	29.267	-0.197	-0.197	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.030	-0.016	30.749	0.216	0.216	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.032	0.007	34.059	0.105	0.105	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.860	-0.921	37.270	-8.002	-8.002	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.037	-0.019	40.287	0.039	0.039	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.021	-0.015	42.821	0.107	0.107	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.001	44.133	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.014	0.013	47.266	0.059	0.059	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.064	0.035	49.487	-0.125	-0.125	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.987	-0.982	51.568	-5.925	-5.925	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.076	-0.049	48.183	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.014	0.005	42.895	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.014	0.013	42.329	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.917	0.961	38.709	7.743	7.743	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.015	0.009	35.299	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.007	-0.014	32.411	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.005	0.011	27.161	0.054	0.054	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.958	0.982	26.755	10.528	10.528	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.013	0.003	22.910	0.052	0.052	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.014	-0.003	18.746	-0.285	-0.285	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.023	-0.003	16.402	0.308	0.308	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.925	-0.924	10.670	-24.193	-24.193	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.092	0.020	12.590	-0.944	-0.944	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.829	0.904	14.734	14.293	14.293	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.062	-0.017	18.145	0.283	0.283	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.001	0.012	20.306	0.560	0.560	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.011	-0.016	23.706	-0.269	-0.269	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.009	0.016	26.563	0.171	0.171	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.045	-0.001	29.062	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.017	-0.013	32.414	0.110	0.110	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.926	0.975	35.131	7.439	7.439	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.861	-0.947	38.743	-7.610	-7.610	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.016	-0.011	36.260	0.096	0.096	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.924	0.972	36.799	7.386	7.386	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.016	0.002	35.325	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.056	-0.016	35.262	0.291	0.291	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.052	0.030	34.760	-0.151	-0.151	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.013	0.018	35.258	0.148	0.148	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.002	-0.015	37.123	0.138	0.138	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.057	-0.031	40.837	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.785	0.897	42.890	7.094	7.094	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.072	0.033	38.130	0.032	0.032	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.870	0.945	37.880	7.699	7.699	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.064	0.027	32.478	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.038	-0.021	31.884	0.122	0.122	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.757	-0.872	25.806	-12.419	-12.419	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.812	-0.897	26.959	-11.372	-11.372	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.795	0.886	23.982	11.389	11.389	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.039	0.027	23.435	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.030	-0.001	24.201	0.094	0.094	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.012	-0.014	23.040	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.022	-0.018	29.005	0.196	0.196	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.025	0.019	32.752	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.883	-0.935	35.560	-7.974	-7.974	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.010	-0.005	39.199	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.017	-0.036	41.599	0.298	0.298	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.980	0.985	44.957	6.243	6.243	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.025	-0.020	45.671	0.069	0.069	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.806	-0.899	48.192	-6.357	-6.357	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.024	-0.006	49.076	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.084	-0.037	48.606	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.782	-0.885	44.826	-7.221	-7.221	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.009	0.012	44.261	-0.198	-0.198	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.006	-0.001	43.157	0.047	0.047	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.032	-0.005	36.336	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.021	-0.036	36.642	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.025	-0.023	31.101	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.014	0.011	29.116	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.002	-0.014	25.332	-0.275	-0.275	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.023	0.014	22.055	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.961	0.961	21.008	12.709	12.709	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.035	-0.001	15.624	0.407	0.407	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.005	-0.011	13.598	0.555	0.555	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.015	0.021	13.103	-0.484	-0.484	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.001	0.004	14.829	0.093	0.093	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.043	-0.036	18.452	0.431	0.431	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.024	-0.005	21.467	-0.148	-0.148	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.009	0.013	23.671	0.110	0.110	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.001	0.014	27.342	0.042	0.042	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.027	0.007	30.090	0.088	0.088	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.049	0.010	33.784	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.974	0.995	37.310	7.444	7.444	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.014	-0.006	40.916	0.036	0.036	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.057	-0.038	42.970	0.130	0.130	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.015	0.009	46.098	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.925	0.963	49.058	6.071	6.071	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.015	-0.003	52.215	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	0	NME	0	0.023	0.022	55.152	0.041	0.041	0.000	0.000	0.000	0.000
100	A	100	SO4	-2	-1.854	-1.918	1.798	-190.193	-185.372	9.203	-8.733	-5.291	-0.127
101	A	101	SO4	-2	-1.834	-1.925	31.480	-19.510	-19.510	0.000	0.000	0.000	0.000

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