FMO DATABASE

FMODB ID: P3NQL

Calculation Name: 1ZGX-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZGX

Chain ID: A

ChEMBL ID:

UniProt ID: P05798

Base Structure: X-ray

Registration Date: 2018-02-14

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-304454.185378
FMO2-HF: Nuclear repulsion	279262.171317
FMO2-HF: Total energy	-25192.014061
FMO2-MP2: Total energy	-25263.733632

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:ASP)

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

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.
-49.864	-44.201	7.523	-6.889	-6.296	-0.079

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.181 / q_NPA : -0.096

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	SER	0	0.048	0.030	3.388	11.215	13.754	0.214	-1.049	-1.703	0.002
4	A	4	GLY	0	-0.019	-0.005	4.684	-4.313	-4.120	-0.001	-0.016	-0.176	0.000
5	A	5	THR	0	-0.022	-0.025	7.188	-1.570	-1.570	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.037	0.040	10.805	0.222	0.222	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.030	-0.035	13.527	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.093	0.046	17.318	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.030	-0.021	19.455	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.040	-0.014	17.670	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.056	-0.020	15.517	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.043	0.021	19.489	0.055	0.055	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.039	0.017	22.623	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.805	-0.894	23.926	-0.311	-0.311	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.030	-0.016	19.771	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.103	-0.075	21.635	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.881	-0.936	24.196	-0.366	-0.366	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.010	-0.018	20.143	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.042	-0.031	18.721	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.038	-0.016	22.572	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.008	0.007	25.434	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.014	-0.005	19.331	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.070	-0.028	23.623	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.086	-0.050	25.890	0.037	0.037	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.967	-0.975	26.518	-0.926	-0.926	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.015	0.049	27.530	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.071	-0.065	28.747	0.070	0.070	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.030	-0.002	24.135	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.033	-0.004	25.991	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.029	-0.024	24.615	0.045	0.045	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.083	-0.046	25.990	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.060	0.024	21.310	0.102	0.102	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.753	-0.873	21.373	-1.553	-1.553	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.012	0.007	20.933	0.129	0.129	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.050	-0.012	19.037	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.018	-0.019	16.740	-0.177	-0.177	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.044	0.031	8.934	-0.242	-0.242	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.038	-0.046	13.647	-0.213	-0.213	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.018	-0.009	6.788	-1.867	-1.867	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.969	0.981	9.168	3.067	3.067	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.940	-0.975	7.489	-7.414	-7.414	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.072	-0.022	5.949	-1.313	-1.313	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.023	0.022	2.629	-10.255	-8.983	0.439	-0.615	-1.096	-0.005
44	A	44	LEU	0	0.036	0.025	1.908	-28.909	-27.395	6.872	-5.204	-3.182	-0.076
45	A	45	PRO	0	0.026	0.013	4.709	0.037	0.182	-0.001	-0.005	-0.139	0.000
46	A	46	THR	0	0.017	0.007	6.542	0.290	0.290	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.001	0.013	9.304	1.304	1.304	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.016	-0.008	12.511	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.010	0.003	15.158	-0.327	-0.327	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.049	0.013	16.470	0.308	0.308	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.071	-0.031	12.500	0.294	0.294	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.036	-0.037	8.567	0.187	0.187	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.006	0.002	14.160	0.096	0.096	0.000	0.000	0.000	0.000
54	A	54	GLH	0	-0.103	-0.062	15.423	-0.382	-0.382	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.025	0.000	16.729	0.220	0.220	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.014	-0.003	18.321	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.045	-0.019	18.629	0.144	0.144	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.023	0.010	21.101	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.037	-0.012	22.228	0.053	0.053	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.032	0.006	24.588	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.024	-0.013	28.203	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.105	-0.048	25.708	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ARG	0	-0.052	-0.022	27.474	-0.387	-0.387	0.000	0.000	0.000	0.000
64	A	602	SO4	-2	-1.774	-1.864	30.826	-0.914	-0.914	0.000	0.000	0.000	0.000
65	B	601	SO4	-2	-1.889	-1.924	17.643	-5.273	-5.273	0.000	0.000	0.000	0.000

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