FMO DATABASE

FMODB ID: XQ8GY

Calculation Name: 4PX8-A-Xray13

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4PX8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7A225

Base Structure: X-ray

Registration Date: 2018-03-01

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	105
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-805910.376207
FMO2-HF: Nuclear repulsion	764779.627605
FMO2-HF: Total energy	-41130.748603
FMO2-MP2: Total energy	-41249.798215

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
0.679	-2.186	12.055	-5.892	-3.298	-0.031

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.020

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	2	ILE	0	-0.109	-0.062	3.787	1.413	2.117	-0.018	-0.362	-0.324	-0.001
4	A	3	LYS	1	0.818	0.912	5.095	1.272	1.272	0.000	0.000	0.000	0.000
5	A	4	SER	0	0.001	-0.003	9.073	0.179	0.179	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.021	-0.007	12.598	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.923	0.972	15.338	0.207	0.207	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.033	-0.006	18.057	0.013	0.013	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.977	0.983	18.831	0.153	0.153	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.052	0.030	20.679	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.045	-0.034	15.595	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.796	0.884	16.028	0.362	0.362	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.011	-0.005	17.068	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.031	-0.010	17.705	0.006	0.006	0.000	0.000	0.000	0.000
15	A	14	PHE	0	0.000	-0.015	9.212	0.072	0.072	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.876	-0.919	14.363	-0.464	-0.464	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.895	0.938	15.992	0.298	0.298	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.028	0.038	18.629	0.029	0.029	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.061	-0.031	20.199	0.031	0.031	0.000	0.000	0.000	0.000
20	A	19	THR	0	0.018	-0.013	21.972	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.032	-0.016	23.900	0.003	0.003	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.055	0.039	24.054	0.010	0.010	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.038	-0.021	20.377	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	PRO	0	-0.014	-0.003	23.841	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.091	0.043	25.055	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	25	GLN	0	0.011	-0.002	26.061	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.812	-0.891	22.549	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.048	0.035	21.197	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.855	-0.918	19.858	-0.169	-0.169	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.846	0.919	18.833	0.103	0.103	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.005	-0.008	17.068	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	31	ASN	0	0.074	0.026	15.547	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.919	-0.951	14.112	-0.243	-0.243	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.787	0.881	13.110	0.150	0.150	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.008	0.005	11.446	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	35	GLN	0	0.053	0.032	9.576	-0.250	-0.250	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.072	-0.031	8.414	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.037	-0.042	7.511	0.058	0.058	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.901	-0.945	5.558	-2.535	-2.535	0.000	0.000	0.000	0.000
40	A	39	THR	0	0.001	-0.002	3.996	-1.257	-1.370	0.004	-0.069	0.178	0.000
41	A	40	ALA	0	-0.082	-0.026	4.290	0.585	0.815	0.000	-0.040	-0.190	0.000
42	A	41	THR	0	-0.034	-0.075	2.870	-1.696	-0.567	0.379	-0.821	-0.687	-0.007
43	A	42	GLU	-1	-0.903	-0.968	3.998	0.556	0.576	0.000	-0.005	-0.015	0.000
44	A	43	ILE	0	-0.047	-0.030	7.177	-0.205	-0.205	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.014	-0.004	9.669	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.797	-0.844	6.697	0.841	0.841	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.058	-0.019	7.939	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.040	-0.017	11.064	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.964	0.987	12.363	0.064	0.064	0.000	0.000	0.000	0.000
50	A	49	GLN	0	0.041	0.009	16.238	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.071	-0.051	18.660	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.002	0.012	12.888	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.892	0.942	18.084	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.053	0.048	13.544	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.087	-0.037	17.101	0.023	0.023	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.012	0.019	17.642	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.064	-0.042	18.577	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.947	0.961	20.877	0.028	0.028	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.060	0.033	23.678	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.840	-0.906	24.248	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.765	0.876	18.893	0.119	0.119	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.934	-0.964	19.920	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.005	0.000	16.799	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.059	-0.033	15.257	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	64	TRP	0	0.048	0.030	12.755	0.036	0.036	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.024	-0.020	15.375	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	66	ILE	0	0.069	0.040	12.953	0.029	0.029	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.052	-0.042	16.768	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.001	0.016	18.369	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.839	0.868	20.322	0.113	0.113	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.016	0.010	24.057	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.010	-0.005	25.525	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	TRP	0	0.017	0.014	22.956	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.851	0.914	19.459	0.100	0.100	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.044	0.025	13.905	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.073	-0.059	15.760	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.029	0.013	10.153	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	77	GLN	0	0.036	0.028	12.186	0.023	0.023	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.002	-0.007	4.475	-0.190	-0.172	-0.001	-0.005	-0.012	0.000
80	A	79	ILE	0	-0.031	-0.018	7.945	0.093	0.093	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.042	-0.022	6.977	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.060	0.042	3.527	-0.182	-0.010	0.016	-0.086	-0.101	0.000
83	A	82	ASP	-1	-0.847	-0.878	2.344	1.865	-3.259	11.676	-4.486	-2.066	-0.023
84	A	83	ALA	0	-0.014	-0.008	4.584	0.487	0.586	-0.001	-0.018	-0.081	0.000
85	A	84	TYR	0	0.004	-0.001	7.492	-0.202	-0.202	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.050	-0.036	11.051	0.083	0.083	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.036	0.030	10.115	0.070	0.070	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.022	-0.022	14.164	0.030	0.030	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.037	0.020	17.376	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.790	-0.880	19.875	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.812	-0.898	22.697	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.043	0.002	23.726	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	HIS	0	-0.030	-0.038	25.490	0.007	0.007	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.871	0.940	27.684	0.083	0.083	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.000	0.030	22.781	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.066	0.038	27.352	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.014	-0.024	28.706	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.867	-0.952	29.340	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.020	-0.014	25.247	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.840	0.931	24.199	0.051	0.051	0.000	0.000	0.000	0.000
101	A	100	NME	0	-0.030	0.008	25.327	0.005	0.005	0.000	0.000	0.000	0.000
102	A	201	CL-	-1	-0.836	-0.875	15.804	-0.421	-0.421	0.000	0.000	0.000	0.000
103	A	202	CL-	-1	-0.888	-0.928	9.705	0.475	0.475	0.000	0.000	0.000	0.000
104	A	203	CL-	-1	-0.940	-0.972	21.119	-0.257	-0.257	0.000	0.000	0.000	0.000
105	A	204	CL-	-1	-0.944	-0.976	25.093	-0.179	-0.179	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)