FMO DATABASE

FMODB ID: PL7M9

Calculation Name: 4EVU-A-Xray27

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 4EVU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPL1

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	111
LigandCharge	CL-=-1,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-495562.097536
FMO2-HF: Nuclear repulsion	463735.257044
FMO2-HF: Total energy	-31826.840492
FMO2-MP2: Total energy	-31915.401824

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:246:ACE)

Summations of interaction energy for fragment #1(A:246: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.
-0.787	0.649	-0.011	-0.713	-0.713	-0.001

Interaction energy analysis for fragmet #1(A:246:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.004

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	248	VAL	0	-0.009	0.015	3.772	-0.054	1.382	-0.011	-0.713	-0.713	-0.001
4	A	249	GLU	-1	-0.951	-0.970	5.042	-0.408	-0.408	0.000	0.000	0.000	0.000
5	A	250	GLU	-1	-0.848	-0.908	6.954	0.134	0.134	0.000	0.000	0.000	0.000
6	A	251	LEU	0	-0.007	0.002	10.249	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	252	ASN	0	0.049	0.034	13.176	0.038	0.038	0.000	0.000	0.000	0.000
8	A	253	LYS	1	1.049	1.012	15.898	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	254	ALA	0	0.010	0.010	19.268	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	255	THR	0	0.024	-0.004	15.761	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	256	ALA	0	0.038	0.013	16.955	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	257	ALA	0	-0.022	0.002	18.483	0.000	0.000	0.000	0.000	0.000	0.000
13	A	258	MET	0	-0.078	-0.020	21.355	0.005	0.005	0.000	0.000	0.000	0.000
14	A	259	MET	0	-0.040	-0.006	15.399	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	260	VAL	0	0.037	0.014	20.876	0.015	0.015	0.000	0.000	0.000	0.000
16	A	261	PRO	0	0.022	0.036	19.265	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	262	PHE	0	-0.059	-0.037	15.416	0.004	0.004	0.000	0.000	0.000	0.000
18	A	263	ASP	-1	-0.768	-0.872	18.538	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	264	SER	0	-0.025	-0.002	18.244	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	265	VAL	0	-0.073	-0.031	14.632	0.005	0.005	0.000	0.000	0.000	0.000
21	A	266	LYS	1	0.945	0.953	18.000	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	267	PHE	0	-0.095	-0.043	14.598	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	268	THR	0	0.029	-0.010	20.054	0.000	0.000	0.000	0.000	0.000	0.000
24	A	269	GLY	0	-0.060	-0.034	19.656	0.001	0.001	0.000	0.000	0.000	0.000
25	A	270	ASN	0	0.011	0.009	20.478	0.004	0.004	0.000	0.000	0.000	0.000
26	A	271	TYR	0	0.027	0.002	15.881	0.017	0.017	0.000	0.000	0.000	0.000
27	A	272	GLY	0	0.130	0.073	16.953	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	273	ASN	0	0.023	0.013	14.167	0.023	0.023	0.000	0.000	0.000	0.000
29	A	274	MET	0	0.082	0.039	14.199	0.018	0.018	0.000	0.000	0.000	0.000
30	A	275	THR	0	0.043	0.037	8.844	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	276	GLU	-1	-0.832	-0.904	10.028	0.691	0.691	0.000	0.000	0.000	0.000
32	A	277	ILE	0	-0.004	-0.007	11.929	0.011	0.011	0.000	0.000	0.000	0.000
33	A	278	SER	0	0.063	0.034	8.623	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	279	TYR	0	0.017	0.017	6.504	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	280	GLN	0	-0.058	-0.029	8.416	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	281	VAL	0	-0.006	0.005	11.216	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	282	ALA	0	0.056	0.035	6.016	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	283	LYS	1	0.882	0.944	8.152	-0.564	-0.564	0.000	0.000	0.000	0.000
39	A	284	ARG	1	0.801	0.892	9.247	-0.306	-0.306	0.000	0.000	0.000	0.000
40	A	285	ALA	0	0.103	0.053	9.768	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	286	ALA	0	0.005	0.004	7.670	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	287	LYS	1	0.856	0.924	9.804	-0.173	-0.173	0.000	0.000	0.000	0.000
43	A	288	LYS	1	0.892	0.963	12.964	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	289	GLY	0	0.046	0.029	13.153	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	290	ALA	0	-0.040	-0.009	11.836	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	291	LYS	1	0.914	0.968	9.781	0.479	0.479	0.000	0.000	0.000	0.000
47	A	292	TYR	0	0.007	-0.002	9.126	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	293	TYR	0	-0.038	-0.047	7.942	0.007	0.007	0.000	0.000	0.000	0.000
49	A	294	HIS	0	0.039	0.022	12.664	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	295	ILE	0	-0.046	-0.021	13.212	0.004	0.004	0.000	0.000	0.000	0.000
51	A	296	THR	0	0.031	0.023	16.453	0.000	0.000	0.000	0.000	0.000	0.000
52	A	297	ARG	1	0.748	0.863	20.089	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	298	GLN	0	0.006	-0.016	18.097	0.025	0.025	0.000	0.000	0.000	0.000
54	A	299	TRP	0	-0.012	0.013	21.640	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	300	GLN	0	0.033	0.002	24.083	0.008	0.008	0.000	0.000	0.000	0.000
56	A	301	GLU	-1	-0.760	-0.876	25.836	0.074	0.074	0.000	0.000	0.000	0.000
57	A	302	ARG	1	0.806	0.902	26.810	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	303	GLY	0	0.048	0.024	28.300	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	304	ASN	0	0.021	0.037	23.726	0.008	0.008	0.000	0.000	0.000	0.000
60	A	305	ASN	0	-0.064	-0.042	22.929	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	306	ILE	0	0.017	0.024	19.296	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	307	THR	0	-0.017	-0.012	21.275	0.010	0.010	0.000	0.000	0.000	0.000
63	A	308	ILE	0	0.016	0.019	16.075	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	309	SER	0	-0.055	-0.060	19.365	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	310	ALA	0	0.026	0.015	15.106	0.008	0.008	0.000	0.000	0.000	0.000
66	A	311	ASP	-1	-0.766	-0.851	17.128	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	312	LEU	0	-0.077	-0.045	13.377	0.000	0.000	0.000	0.000	0.000	0.000
68	A	313	TYR	0	-0.007	0.005	14.353	0.007	0.007	0.000	0.000	0.000	0.000
69	A	314	LYS	0	0.133	0.094	13.933	-0.191	-0.191	0.000	0.000	0.000	0.000
70	A	401	SO4	-2	-1.816	-1.893	24.189	0.006	0.006	0.000	0.000	0.000	0.000
71	B	401	CL-	-1	-0.991	-0.996	19.777	0.256	0.256	0.000	0.000	0.000	0.000
72	A	501	HOH	0	0.007	0.008	13.646	0.015	0.015	0.000	0.000	0.000	0.000
73	A	502	HOH	0	0.009	0.021	5.744	0.075	0.075	0.000	0.000	0.000	0.000
74	A	503	HOH	0	-0.067	-0.049	10.312	0.006	0.006	0.000	0.000	0.000	0.000
75	A	504	HOH	0	-0.030	-0.021	7.077	0.018	0.018	0.000	0.000	0.000	0.000
76	A	505	HOH	0	-0.006	-0.017	18.737	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	506	HOH	0	0.005	0.005	14.907	0.004	0.004	0.000	0.000	0.000	0.000
78	A	507	HOH	0	-0.038	-0.049	19.212	0.003	0.003	0.000	0.000	0.000	0.000
79	A	509	HOH	0	-0.004	0.002	20.067	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	512	HOH	0	-0.001	0.005	9.618	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	513	HOH	0	0.002	-0.006	21.254	0.004	0.004	0.000	0.000	0.000	0.000
82	A	514	HOH	0	-0.037	-0.017	22.778	0.001	0.001	0.000	0.000	0.000	0.000
83	A	517	HOH	0	-0.005	-0.008	21.246	0.003	0.003	0.000	0.000	0.000	0.000
84	A	518	HOH	0	-0.024	-0.027	22.939	0.004	0.004	0.000	0.000	0.000	0.000
85	A	519	HOH	0	0.041	0.024	14.059	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	520	HOH	0	-0.036	-0.021	15.219	0.011	0.011	0.000	0.000	0.000	0.000
87	A	521	HOH	0	0.051	0.051	23.738	0.004	0.004	0.000	0.000	0.000	0.000
88	A	522	HOH	0	-0.032	-0.021	21.698	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	523	HOH	0	0.036	0.024	25.202	0.001	0.001	0.000	0.000	0.000	0.000
90	A	524	HOH	0	-0.050	-0.031	23.216	0.004	0.004	0.000	0.000	0.000	0.000
91	A	526	HOH	0	0.030	0.015	7.192	0.015	0.015	0.000	0.000	0.000	0.000
92	A	527	HOH	0	-0.022	-0.016	10.047	0.023	0.023	0.000	0.000	0.000	0.000
93	A	528	HOH	0	0.015	0.002	19.782	0.006	0.006	0.000	0.000	0.000	0.000
94	A	529	HOH	0	0.043	0.035	20.162	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	530	HOH	0	0.016	0.011	21.649	0.000	0.000	0.000	0.000	0.000	0.000
96	A	533	HOH	0	-0.043	-0.032	19.875	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	535	HOH	0	-0.012	-0.005	28.030	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	536	HOH	0	0.019	0.006	16.805	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	538	HOH	0	-0.057	-0.044	20.955	0.003	0.003	0.000	0.000	0.000	0.000
100	A	541	HOH	0	-0.022	-0.014	17.122	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	543	HOH	0	-0.041	-0.031	16.132	0.001	0.001	0.000	0.000	0.000	0.000
102	A	546	HOH	0	-0.009	-0.013	9.486	0.041	0.041	0.000	0.000	0.000	0.000
103	A	547	HOH	0	0.004	0.011	17.417	0.013	0.013	0.000	0.000	0.000	0.000
104	A	548	HOH	0	-0.049	-0.042	17.758	0.000	0.000	0.000	0.000	0.000	0.000
105	A	549	HOH	0	0.018	0.014	11.055	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	550	HOH	0	0.020	0.010	9.414	0.006	0.006	0.000	0.000	0.000	0.000
107	A	554	HOH	0	-0.057	-0.057	14.819	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	562	HOH	0	-0.052	-0.050	10.219	0.017	0.017	0.000	0.000	0.000	0.000
109	A	563	HOH	0	0.016	0.007	23.336	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	565	HOH	0	-0.041	-0.036	28.692	0.000	0.000	0.000	0.000	0.000	0.000
111	B	576	HOH	0	-0.018	-0.026	16.779	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:246:ACE)