FMO DATABASE

FMODB ID: PZNQN

Calculation Name: 4WCG-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WCG

Chain ID: A

ChEMBL ID:

UniProt ID: A4FTK7

Base Structure: X-ray

Registration Date: 2019-02-15

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	96
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-432934.680122
FMO2-HF: Nuclear repulsion	404537.883606
FMO2-HF: Total energy	-28396.796515
FMO2-MP2: Total energy	-28476.848838

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:216:ACE)

Summations of interaction energy for fragment #1(A:216: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.
0.128	0.912	1.256	-0.827	-1.213	-0.004

Interaction energy analysis for fragmet #1(A:216:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.015

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	218	ILE	0	-0.028	-0.015	3.847	-0.122	0.354	-0.003	-0.267	-0.206	0.000
4	A	219	SER	0	0.005	0.002	6.915	0.232	0.232	0.000	0.000	0.000	0.000
5	A	220	GLU	-1	-0.723	-0.837	9.239	-0.356	-0.356	0.000	0.000	0.000	0.000
6	A	221	GLU	-1	-0.920	-0.975	12.699	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	222	MET	0	-0.065	-0.040	8.930	0.117	0.117	0.000	0.000	0.000	0.000
8	A	223	ASN	0	0.055	0.004	11.663	0.043	0.043	0.000	0.000	0.000	0.000
9	A	224	LEU	0	0.036	0.028	13.329	0.062	0.062	0.000	0.000	0.000	0.000
10	A	225	LYS	1	0.942	0.984	13.892	0.172	0.172	0.000	0.000	0.000	0.000
11	A	226	ILE	0	-0.035	-0.017	11.317	0.042	0.042	0.000	0.000	0.000	0.000
12	A	227	LEU	0	0.009	0.005	15.787	0.031	0.031	0.000	0.000	0.000	0.000
13	A	228	ALA	0	0.014	0.022	18.621	0.022	0.022	0.000	0.000	0.000	0.000
14	A	229	TYR	0	0.014	0.002	18.655	0.020	0.020	0.000	0.000	0.000	0.000
15	A	230	LEU	0	-0.021	-0.023	18.041	0.014	0.014	0.000	0.000	0.000	0.000
16	A	231	GLY	0	-0.009	0.006	21.482	0.007	0.007	0.000	0.000	0.000	0.000
17	A	232	THR	0	-0.076	-0.027	23.778	0.008	0.008	0.000	0.000	0.000	0.000
18	A	233	LYS	1	0.822	0.908	23.570	0.032	0.032	0.000	0.000	0.000	0.000
19	A	234	GLN	0	0.096	0.047	23.515	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	235	GLY	0	0.024	0.003	23.849	0.010	0.010	0.000	0.000	0.000	0.000
21	A	236	ALA	0	-0.101	-0.032	20.343	0.013	0.013	0.000	0.000	0.000	0.000
22	A	237	LYS	1	0.968	0.975	19.280	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	238	ALA	0	0.076	0.022	13.818	0.001	0.001	0.000	0.000	0.000	0.000
24	A	239	VAL	0	-0.053	-0.033	15.379	0.013	0.013	0.000	0.000	0.000	0.000
25	A	240	HIS	0	0.036	0.087	16.957	0.001	0.001	0.000	0.000	0.000	0.000
26	A	241	ILE	0	0.077	0.047	14.845	0.003	0.003	0.000	0.000	0.000	0.000
27	A	242	ALA	0	-0.023	-0.012	13.237	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	243	GLN	0	-0.022	-0.020	14.530	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	244	SER	0	-0.002	0.024	17.695	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	245	LEU	0	-0.040	-0.021	13.711	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	246	GLY	0	0.008	0.035	15.338	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	247	ALA	0	0.013	0.009	10.097	0.019	0.019	0.000	0.000	0.000	0.000
33	A	248	GLN	0	-0.021	-0.016	7.424	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	249	ARG	1	0.922	0.943	10.002	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	250	SER	0	-0.039	-0.015	7.366	0.040	0.040	0.000	0.000	0.000	0.000
36	A	251	GLU	-1	-0.883	-0.936	5.588	0.047	0.047	0.000	0.000	0.000	0.000
37	A	252	VAL	0	0.076	0.041	6.800	-0.274	-0.274	0.000	0.000	0.000	0.000
38	A	253	ASN	0	0.017	0.006	10.183	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	254	ARG	1	0.863	0.956	3.037	1.334	1.642	1.259	-0.560	-1.007	-0.004
40	A	255	HIS	0	0.030	0.022	5.781	-0.323	-0.323	0.000	0.000	0.000	0.000
41	A	256	LEU	0	0.001	0.002	9.520	0.029	0.029	0.000	0.000	0.000	0.000
42	A	257	TYR	0	-0.025	-0.014	10.652	0.044	0.044	0.000	0.000	0.000	0.000
43	A	258	ARG	1	0.887	0.945	7.933	0.757	0.757	0.000	0.000	0.000	0.000
44	A	259	MET	0	-0.012	0.014	11.533	0.046	0.046	0.000	0.000	0.000	0.000
45	A	260	SER	0	-0.110	-0.061	14.465	0.054	0.054	0.000	0.000	0.000	0.000
46	A	261	GLU	-1	-0.785	-0.822	12.617	-0.463	-0.463	0.000	0.000	0.000	0.000
47	A	262	ASP	-1	-0.831	-0.921	16.592	-0.314	-0.314	0.000	0.000	0.000	0.000
48	A	263	GLY	0	0.046	0.036	18.852	0.016	0.016	0.000	0.000	0.000	0.000
49	A	264	ARG	1	0.776	0.866	15.550	0.352	0.352	0.000	0.000	0.000	0.000
50	A	265	VAL	0	-0.024	-0.016	15.964	0.023	0.023	0.000	0.000	0.000	0.000
51	A	266	ARG	1	0.898	0.934	19.118	0.096	0.096	0.000	0.000	0.000	0.000
52	A	267	LYS	1	0.856	0.937	17.526	0.067	0.067	0.000	0.000	0.000	0.000
53	A	268	HIS	0	0.037	0.026	20.298	0.001	0.001	0.000	0.000	0.000	0.000
54	A	269	PRO	0	0.002	0.006	22.496	0.000	0.000	0.000	0.000	0.000	0.000
55	A	270	GLN	0	-0.001	-0.006	24.267	0.005	0.005	0.000	0.000	0.000	0.000
56	A	271	HIS	0	0.001	0.007	22.962	0.011	0.011	0.000	0.000	0.000	0.000
57	A	272	PRO	0	-0.038	-0.007	18.148	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	273	VAL	0	-0.035	-0.008	19.610	0.011	0.011	0.000	0.000	0.000	0.000
59	A	274	TRP	0	-0.010	-0.010	15.197	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	275	TYR	0	-0.019	-0.050	20.317	0.014	0.014	0.000	0.000	0.000	0.000
61	A	276	LEU	0	0.014	0.012	20.993	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	277	PRO	0	-0.003	0.005	22.191	0.015	0.015	0.000	0.000	0.000	0.000
63	A	278	NME	0	0.024	0.025	25.281	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	301	SO4	-2	-1.695	-1.775	23.280	-0.264	-0.264	0.000	0.000	0.000	0.000
65	A	302	SO4	-2	-1.699	-1.809	11.533	-1.015	-1.015	0.000	0.000	0.000	0.000
66	A	401	HOH	0	0.033	0.039	27.641	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	402	HOH	0	-0.026	-0.030	21.858	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	403	HOH	0	-0.007	-0.021	5.214	0.153	0.153	0.000	0.000	0.000	0.000
69	A	404	HOH	0	-0.032	-0.028	19.406	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	405	HOH	0	0.013	0.003	13.500	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	406	HOH	0	-0.033	-0.021	23.829	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	407	HOH	0	0.026	0.021	28.064	0.000	0.000	0.000	0.000	0.000	0.000
73	A	408	HOH	0	0.031	0.018	10.980	0.008	0.008	0.000	0.000	0.000	0.000
74	A	409	HOH	0	0.047	0.023	13.061	0.008	0.008	0.000	0.000	0.000	0.000
75	A	417	HOH	0	0.023	0.010	14.680	0.007	0.007	0.000	0.000	0.000	0.000
76	A	418	HOH	0	0.000	-0.022	16.713	0.008	0.008	0.000	0.000	0.000	0.000
77	A	419	HOH	0	-0.033	-0.038	10.804	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	420	HOH	0	0.005	0.008	14.205	0.008	0.008	0.000	0.000	0.000	0.000
79	A	421	HOH	0	-0.021	-0.028	20.275	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	422	HOH	0	-0.014	-0.018	16.177	0.003	0.003	0.000	0.000	0.000	0.000
81	A	423	HOH	0	-0.008	0.002	17.317	0.002	0.002	0.000	0.000	0.000	0.000
82	A	424	HOH	0	-0.060	-0.052	12.540	0.011	0.011	0.000	0.000	0.000	0.000
83	A	425	HOH	0	-0.010	-0.071	22.236	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	426	HOH	0	0.031	0.019	20.125	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	428	HOH	0	-0.020	-0.019	22.203	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	431	HOH	0	-0.016	-0.028	23.919	0.002	0.002	0.000	0.000	0.000	0.000
87	A	433	HOH	0	0.031	0.020	19.641	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	434	HOH	0	-0.048	-0.059	13.470	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	435	HOH	0	-0.068	-0.062	12.416	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	437	HOH	0	-0.031	-0.017	20.543	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	438	HOH	0	-0.032	-0.014	13.951	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	439	HOH	0	-0.027	-0.021	20.930	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	440	HOH	0	-0.070	-0.079	23.341	0.002	0.002	0.000	0.000	0.000	0.000
94	B	420	HOH	0	-0.044	-0.028	20.783	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	103	HOH	0	0.020	0.009	18.611	0.002	0.002	0.000	0.000	0.000	0.000
96	D	117	HOH	0	0.041	0.028	15.239	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:216:ACE)