FMO DATABASE

FMODB ID: PGYY1

Calculation Name: 1FF4-A-Xray30

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1FF4

Chain ID: A

ChEMBL ID:

UniProt ID: P18328

Base Structure: X-ray

Registration Date: 2018-09-06

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	106
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-430757.118765
FMO2-HF: Nuclear repulsion	399994.353131
FMO2-HF: Total energy	-30762.765634
FMO2-MP2: Total energy	-30843.562326

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:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-174.425	-161.418	27.731	-14.011	-26.73	-0.161

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.738 / q_NPA : 0.876

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	24	CYS	0	-0.022	0.016	2.961	-3.996	-1.823	4.551	-1.576	-5.149	-0.004
4	A	4	VAL	0	-0.013	-0.006	4.435	1.843	1.926	-0.001	-0.020	-0.063	0.000
5	A	5	THR	0	0.010	-0.009	7.836	-1.034	-1.034	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.021	0.004	9.946	0.655	0.655	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.859	0.932	13.594	17.206	17.206	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.057	0.025	15.601	0.745	0.745	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.013	0.002	17.662	0.712	0.712	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.059	0.038	19.037	0.640	0.640	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.009	-0.007	18.135	-0.114	-0.114	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.017	-0.010	12.378	-0.424	-0.424	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.030	-0.012	11.974	1.588	1.588	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.045	-0.023	7.932	-0.845	-0.845	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.839	-0.943	6.958	-30.696	-30.696	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.810	-0.886	4.163	-61.050	-60.760	-0.001	-0.084	-0.205	0.000
17	A	42	CYS	0	-0.035	0.010	2.749	2.920	5.382	0.872	-0.886	-2.448	-0.002
18	A	18	PRO	0	0.078	0.051	4.130	-6.269	-6.038	-0.001	-0.095	-0.136	0.000
19	A	19	ALA	0	0.053	0.020	5.846	-4.495	-4.495	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.000	-0.003	6.918	4.305	4.305	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.028	-0.005	5.001	2.208	2.208	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.034	0.014	2.398	-19.531	-18.620	1.439	-0.553	-1.796	-0.002
23	A	23	VAL	0	0.010	0.006	2.521	1.589	0.583	3.327	0.036	-2.358	-0.014
24	A	25	PHE	0	-0.008	-0.029	3.892	2.873	2.986	0.003	-0.007	-0.110	0.000
25	A	26	LYS	1	0.903	0.956	7.601	17.562	17.562	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.832	0.910	10.750	15.949	15.949	0.000	0.000	0.000	0.000
27	A	28	TRP	0	0.013	0.010	13.895	-0.692	-0.692	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.065	-0.051	17.362	0.659	0.659	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.046	0.045	19.409	0.110	0.110	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.012	0.021	23.019	0.160	0.160	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.014	-0.009	25.481	0.354	0.354	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.004	-0.015	26.974	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.877	0.918	28.023	8.973	8.973	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.007	0.016	26.020	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.017	-0.030	20.119	0.273	0.273	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.872	-0.903	19.236	-13.541	-13.541	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.007	-0.022	14.310	-0.454	-0.454	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.039	-0.016	12.985	-0.223	-0.223	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.923	0.957	9.803	19.801	19.801	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.039	0.032	8.085	1.037	1.037	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.036	0.008	4.663	4.320	4.368	-0.001	-0.005	-0.042	0.000
42	A	44	ALA	0	0.008	-0.001	5.284	-3.394	-3.394	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.009	0.012	7.768	0.124	0.124	0.000	0.000	0.000	0.000
44	A	57	CYS	0	-0.019	-0.004	7.494	-1.264	-1.264	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.026	0.018	9.229	1.273	1.273	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.984	0.999	12.445	13.645	13.645	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.016	-0.007	15.255	0.013	0.013	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.929	-0.972	17.848	-11.978	-11.978	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.018	-0.005	20.505	0.099	0.099	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.026	-0.013	21.407	0.086	0.086	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.666	-0.772	17.952	-13.205	-13.205	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.030	0.025	17.459	-0.421	-0.421	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.023	-0.026	11.522	-0.588	-0.588	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.938	0.982	8.704	22.487	22.487	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.077	-0.002	4.539	4.335	4.618	0.002	-0.034	-0.250	0.000
56	A	59	GLY	0	0.082	0.041	2.988	-3.364	-2.641	0.131	-0.289	-0.565	0.000
57	A	60	THR	0	0.006	0.009	2.593	-4.851	-3.924	1.997	-0.621	-2.303	-0.010
58	A	61	ASP	-1	-0.772	-0.917	2.468	-76.477	-73.053	4.570	-3.118	-4.876	-0.045
59	A	62	LYS	1	0.865	0.922	3.244	38.601	38.271	0.043	0.522	-0.235	0.000
60	A	64	ASN	0	-0.049	-0.037	6.307	0.844	0.844	0.000	0.000	0.000	0.000
61	A	65	ASP	-2	-1.679	-1.808	8.110	-40.840	-40.840	0.000	0.000	0.000	0.000
62	A	201	SO4	-2	-1.794	-1.883	19.259	-27.389	-27.389	0.000	0.000	0.000	0.000
63	A	101	HOH	0	0.004	0.011	8.262	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	102	HOH	0	-0.014	-0.020	11.052	-0.272	-0.272	0.000	0.000	0.000	0.000
65	A	103	HOH	0	-0.054	-0.034	12.647	0.512	0.512	0.000	0.000	0.000	0.000
66	A	104	HOH	0	-0.018	-0.014	7.798	0.952	0.952	0.000	0.000	0.000	0.000
67	A	106	HOH	0	-0.019	-0.018	6.649	-1.366	-1.366	0.000	0.000	0.000	0.000
68	A	107	HOH	0	-0.023	-0.016	4.238	1.585	1.628	0.000	-0.015	-0.027	0.000
69	A	109	HOH	0	0.069	0.069	7.126	-1.075	-1.075	0.000	0.000	0.000	0.000
70	A	110	HOH	0	-0.050	-0.029	5.726	1.890	1.890	0.000	0.000	0.000	0.000
71	A	112	HOH	0	0.018	0.012	12.965	-0.516	-0.516	0.000	0.000	0.000	0.000
72	A	113	HOH	0	-0.027	-0.020	3.158	-7.846	-6.938	0.044	-0.525	-0.426	-0.003
73	A	114	HOH	0	-0.021	-0.016	22.350	0.077	0.077	0.000	0.000	0.000	0.000
74	A	115	HOH	0	-0.013	-0.006	23.736	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	116	HOH	0	-0.040	-0.029	23.553	0.186	0.186	0.000	0.000	0.000	0.000
76	A	118	HOH	0	-0.022	-0.020	8.849	0.394	0.394	0.000	0.000	0.000	0.000
77	A	119	HOH	0	0.039	0.019	14.639	0.183	0.183	0.000	0.000	0.000	0.000
78	A	120	HOH	0	-0.039	-0.019	17.702	0.145	0.145	0.000	0.000	0.000	0.000
79	A	121	HOH	0	0.007	0.002	6.017	0.049	0.049	0.000	0.000	0.000	0.000
80	A	122	HOH	0	-0.053	-0.054	10.181	0.154	0.154	0.000	0.000	0.000	0.000
81	A	123	HOH	0	0.029	0.019	3.722	0.645	0.751	0.001	-0.025	-0.083	0.000
82	A	124	HOH	0	-0.023	-0.014	9.617	0.012	0.012	0.000	0.000	0.000	0.000
83	A	127	HOH	0	-0.058	-0.038	2.417	-2.255	-0.649	0.603	-1.088	-1.121	-0.007
84	A	128	HOH	0	-0.002	-0.012	1.965	-22.682	-23.591	5.957	-2.905	-2.144	-0.041
85	A	129	HOH	0	-0.013	-0.013	3.210	5.175	5.508	0.005	-0.158	-0.180	0.000
86	A	131	HOH	0	-0.038	-0.021	5.024	2.184	2.184	0.000	0.000	0.000	0.000
87	A	134	HOH	0	-0.048	-0.031	12.777	0.504	0.504	0.000	0.000	0.000	0.000
88	A	135	HOH	0	-0.043	-0.040	22.148	0.138	0.138	0.000	0.000	0.000	0.000
89	A	137	HOH	0	-0.017	-0.022	21.122	-0.206	-0.206	0.000	0.000	0.000	0.000
90	A	140	HOH	0	-0.047	-0.019	17.510	-0.178	-0.178	0.000	0.000	0.000	0.000
91	A	141	HOH	0	-0.026	-0.020	13.793	0.367	0.367	0.000	0.000	0.000	0.000
92	A	143	HOH	0	0.002	0.003	15.381	0.184	0.184	0.000	0.000	0.000	0.000
93	A	144	HOH	0	-0.010	0.004	2.091	-14.488	-13.900	4.190	-2.565	-2.213	-0.033
94	A	151	HOH	0	-0.033	-0.021	5.677	0.112	0.112	0.000	0.000	0.000	0.000
95	A	158	HOH	0	0.000	-0.010	12.660	0.024	0.024	0.000	0.000	0.000	0.000
96	A	161	HOH	0	-0.017	-0.005	9.389	0.888	0.888	0.000	0.000	0.000	0.000
97	A	173	HOH	0	-0.030	-0.018	29.396	0.108	0.108	0.000	0.000	0.000	0.000
98	A	175	HOH	0	0.041	0.029	34.895	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	177	HOH	0	0.007	0.020	15.550	-0.487	-0.487	0.000	0.000	0.000	0.000
100	A	178	HOH	0	-0.043	-0.022	20.364	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	179	HOH	0	0.026	0.018	31.473	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	180	HOH	0	0.027	0.029	9.856	-0.736	-0.736	0.000	0.000	0.000	0.000
103	A	181	HOH	0	-0.053	-0.034	16.217	0.165	0.165	0.000	0.000	0.000	0.000
104	A	182	HOH	0	-0.063	-0.065	6.351	1.082	1.082	0.000	0.000	0.000	0.000
105	A	183	HOH	0	-0.019	-0.011	9.414	-0.187	-0.187	0.000	0.000	0.000	0.000
106	A	185	HOH	0	-0.019	-0.014	25.058	0.116	0.116	0.000	0.000	0.000	0.000

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