FMO DATABASE

FMODB ID: XN3KQ

Calculation Name: 3QOO-A-Xray13

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 3QOO

Chain ID: A

ChEMBL ID:

UniProt ID: D1B956

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	141
LigandCharge	NA+=1,CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1137172.436715
FMO2-HF: Nuclear repulsion	1082204.216129
FMO2-HF: Total energy	-54968.220586
FMO2-MP2: Total energy	-55122.495107

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.
-0.074	0.735	-0.01	-0.288	-0.509	0

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 : -0.006 / 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].
3	A	2	ASP	-1	-0.839	-0.898	3.836	0.502	1.311	-0.010	-0.288	-0.509
4	A	3	PHE	0	0.033	-0.014	6.375	0.064	0.064	0.000	0.000	0.000
5	A	4	ASN	0	-0.039	-0.020	9.455	0.133	0.133	0.000	0.000	0.000
6	A	5	GLU	-1	-0.972	-0.981	8.913	-0.908	-0.908	0.000	0.000	0.000
7	A	6	LEU	0	-0.065	-0.027	7.357	0.073	0.073	0.000	0.000	0.000
8	A	7	PHE	0	-0.065	-0.032	10.902	0.086	0.086	0.000	0.000	0.000
9	A	8	PRO	0	0.038	0.034	14.370	0.051	0.051	0.000	0.000	0.000
10	A	9	VAL	0	0.040	0.022	16.872	0.012	0.012	0.000	0.000	0.000
11	A	10	GLY	0	-0.027	-0.014	19.613	0.007	0.007	0.000	0.000	0.000
12	A	11	THR	0	-0.043	-0.033	18.379	0.009	0.009	0.000	0.000	0.000
13	A	12	TYR	0	-0.020	-0.009	20.957	0.006	0.006	0.000	0.000	0.000
14	A	13	ARG	1	0.942	0.984	21.316	0.204	0.204	0.000	0.000	0.000
15	A	14	ARG	1	0.931	0.939	24.963	0.110	0.110	0.000	0.000	0.000
16	A	15	MET	0	-0.006	0.022	28.499	-0.005	-0.005	0.000	0.000	0.000
17	A	16	VAL	0	-0.019	-0.003	30.566	0.004	0.004	0.000	0.000	0.000
18	A	17	LYS	1	0.879	0.949	33.357	0.072	0.072	0.000	0.000	0.000
19	A	18	LYS	1	0.911	0.945	35.252	0.060	0.060	0.000	0.000	0.000
20	A	19	VAL	0	-0.037	-0.001	38.481	-0.001	-0.001	0.000	0.000	0.000
21	A	20	SER	0	0.041	-0.029	39.155	0.003	0.003	0.000	0.000	0.000
22	A	21	VAL	0	0.127	0.046	41.103	0.000	0.000	0.000	0.000	0.000
23	A	22	SER	0	0.061	-0.034	37.598	0.001	0.001	0.000	0.000	0.000
24	A	23	ASP	-1	-0.692	-0.807	36.197	-0.064	-0.064	0.000	0.000	0.000
25	A	24	THR	0	0.023	0.016	38.272	0.000	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.015	0.009	40.276	0.002	0.002	0.000	0.000	0.000
27	A	26	THR	0	-0.038	-0.048	36.260	0.003	0.003	0.000	0.000	0.000
28	A	27	ASN	0	0.007	0.001	38.567	-0.001	-0.001	0.000	0.000	0.000
29	A	28	ARG	1	0.818	0.923	39.156	0.035	0.035	0.000	0.000	0.000
30	A	29	SER	0	0.063	0.025	42.676	0.003	0.003	0.000	0.000	0.000
31	A	30	LYS	1	0.905	0.965	45.954	0.026	0.026	0.000	0.000	0.000
32	A	31	ALA	0	0.021	-0.001	48.651	-0.001	-0.001	0.000	0.000	0.000
33	A	32	LEU	0	-0.024	-0.010	44.075	0.000	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.898	-0.952	44.849	-0.032	-0.032	0.000	0.000	0.000
35	A	34	GLU	-1	-0.925	-0.964	45.889	-0.034	-0.034	0.000	0.000	0.000
36	A	35	PHE	0	-0.018	-0.005	42.094	-0.001	-0.001	0.000	0.000	0.000
37	A	36	MET	0	-0.041	-0.013	35.833	0.000	0.000	0.000	0.000	0.000
38	A	37	SER	0	0.015	0.036	37.083	0.000	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.037	-0.037	33.539	-0.004	-0.004	0.000	0.000	0.000
40	A	39	ALA	0	0.000	0.009	32.767	-0.005	-0.005	0.000	0.000	0.000
41	A	40	ALA	0	0.008	0.015	32.020	-0.005	-0.005	0.000	0.000	0.000
42	A	41	PHE	0	0.041	0.007	32.225	-0.007	-0.007	0.000	0.000	0.000
43	A	42	LEU	0	-0.012	-0.008	26.807	-0.008	-0.008	0.000	0.000	0.000
44	A	43	GLU	-1	-0.932	-0.967	27.674	-0.087	-0.087	0.000	0.000	0.000
45	A	44	THR	0	-0.010	-0.015	27.532	-0.009	-0.009	0.000	0.000	0.000
46	A	45	MET	0	-0.054	-0.010	25.199	-0.010	-0.010	0.000	0.000	0.000
47	A	46	THR	0	-0.028	-0.008	22.612	-0.015	-0.015	0.000	0.000	0.000
48	A	47	GLN	0	-0.032	-0.005	22.742	-0.009	-0.009	0.000	0.000	0.000
49	A	48	LEU	0	0.011	-0.012	23.314	-0.015	-0.015	0.000	0.000	0.000
50	A	49	ALA	0	0.001	0.006	20.122	-0.020	-0.020	0.000	0.000	0.000
51	A	50	VAL	0	0.005	0.006	18.561	-0.031	-0.031	0.000	0.000	0.000
52	A	51	GLU	-1	-0.921	-0.969	18.561	-0.188	-0.188	0.000	0.000	0.000
53	A	52	ILE	0	-0.100	-0.060	17.662	-0.016	-0.016	0.000	0.000	0.000
54	A	53	LEU	0	-0.022	-0.011	14.270	-0.033	-0.033	0.000	0.000	0.000
55	A	54	ASP	-1	-0.739	-0.843	13.942	-0.401	-0.401	0.000	0.000	0.000
56	A	55	HIS	0	-0.080	-0.033	13.754	-0.054	-0.054	0.000	0.000	0.000
57	A	56	LYS	1	0.898	0.950	12.477	0.504	0.504	0.000	0.000	0.000
58	A	57	LEU	0	-0.026	0.002	8.888	-0.206	-0.206	0.000	0.000	0.000
59	A	58	PRO	0	0.003	0.011	5.560	0.177	0.177	0.000	0.000	0.000
60	A	59	GLU	-1	-0.917	-0.980	8.731	-0.138	-0.138	0.000	0.000	0.000
61	A	60	GLY	0	0.023	0.017	9.264	-0.017	-0.017	0.000	0.000	0.000
62	A	61	PHE	0	-0.061	-0.028	5.918	0.033	0.033	0.000	0.000	0.000
63	A	62	VAL	0	0.031	0.020	10.298	-0.006	-0.006	0.000	0.000	0.000
64	A	63	SER	0	-0.029	-0.039	12.370	0.009	0.009	0.000	0.000	0.000
65	A	64	VAL	0	-0.032	-0.017	14.495	0.035	0.035	0.000	0.000	0.000
66	A	65	GLY	0	0.014	0.016	17.229	-0.005	-0.005	0.000	0.000	0.000
67	A	66	VAL	0	-0.042	-0.038	17.854	0.016	0.016	0.000	0.000	0.000
68	A	67	ARG	1	0.889	0.953	20.619	0.092	0.092	0.000	0.000	0.000
69	A	68	SER	0	-0.019	-0.010	23.164	-0.017	-0.017	0.000	0.000	0.000
70	A	69	GLU	-1	-0.897	-0.921	25.905	-0.047	-0.047	0.000	0.000	0.000
71	A	70	VAL	0	0.002	-0.010	29.069	-0.008	-0.008	0.000	0.000	0.000
72	A	71	HIS	0	-0.073	-0.033	31.808	0.005	0.005	0.000	0.000	0.000
73	A	72	ASN	0	-0.013	-0.024	34.946	-0.005	-0.005	0.000	0.000	0.000
74	A	73	LEU	0	-0.064	-0.030	36.881	0.002	0.002	0.000	0.000	0.000
75	A	74	ALA	0	0.001	-0.011	39.946	0.003	0.003	0.000	0.000	0.000
76	A	75	PRO	0	-0.029	0.002	41.080	-0.002	-0.002	0.000	0.000	0.000
77	A	76	ALA	0	0.071	0.042	39.773	0.000	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.021	0.002	41.740	0.000	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.026	-0.004	43.463	-0.003	-0.003	0.000	0.000	0.000
80	A	79	GLY	0	-0.063	-0.031	43.536	0.002	0.002	0.000	0.000	0.000
81	A	80	ASH	0	-0.111	-0.103	41.684	-0.001	-0.001	0.000	0.000	0.000
82	A	81	ASP	-1	-0.877	-0.930	39.253	-0.063	-0.063	0.000	0.000	0.000
83	A	82	VAL	0	0.024	0.001	35.106	0.001	0.001	0.000	0.000	0.000
84	A	83	THR	0	-0.034	-0.020	33.136	-0.005	-0.005	0.000	0.000	0.000
85	A	84	PHE	0	0.024	0.008	29.562	0.002	0.002	0.000	0.000	0.000
86	A	85	THR	0	-0.006	-0.006	27.769	-0.006	-0.006	0.000	0.000	0.000
87	A	86	VAL	0	-0.004	0.003	22.768	0.007	0.007	0.000	0.000	0.000
88	A	87	THR	0	0.002	-0.005	23.186	-0.011	-0.011	0.000	0.000	0.000
89	A	88	VAL	0	-0.008	-0.001	17.153	0.011	0.011	0.000	0.000	0.000
90	A	89	ASP	-1	-0.941	-0.973	20.257	-0.109	-0.109	0.000	0.000	0.000
91	A	90	ARG	1	0.878	0.929	18.770	0.105	0.105	0.000	0.000	0.000
92	A	91	VAL	0	0.029	0.019	12.093	-0.015	-0.015	0.000	0.000	0.000
93	A	92	GLU	-1	-0.900	-0.954	14.407	-0.050	-0.050	0.000	0.000	0.000
94	A	93	GLY	0	-0.008	0.003	11.311	0.013	0.013	0.000	0.000	0.000
95	A	94	ASN	0	0.015	0.000	8.917	-0.057	-0.057	0.000	0.000	0.000
96	A	95	ARG	1	0.909	0.951	10.264	0.038	0.038	0.000	0.000	0.000
97	A	96	VAL	0	0.033	0.032	13.205	-0.014	-0.014	0.000	0.000	0.000
98	A	97	VAL	0	-0.023	-0.010	15.652	0.026	0.026	0.000	0.000	0.000
99	A	98	LEU	0	0.017	0.011	18.123	-0.011	-0.011	0.000	0.000	0.000
100	A	99	SER	0	0.021	0.012	21.618	0.015	0.015	0.000	0.000	0.000
101	A	100	MET	0	-0.023	-0.010	25.346	-0.009	-0.009	0.000	0.000	0.000
102	A	101	LYS	1	0.919	0.962	27.946	0.080	0.080	0.000	0.000	0.000
103	A	102	ALA	0	0.033	0.020	31.463	-0.006	-0.006	0.000	0.000	0.000
104	A	103	ASP	-1	-0.858	-0.935	33.904	-0.070	-0.070	0.000	0.000	0.000
105	A	104	ASP	-1	-0.743	-0.823	37.067	-0.055	-0.055	0.000	0.000	0.000
106	A	105	PRO	0	-0.058	-0.040	40.004	0.000	0.000	0.000	0.000	0.000
107	A	106	HIS	0	-0.049	-0.025	42.909	0.002	0.002	0.000	0.000	0.000
108	A	107	GLY	0	-0.007	0.018	41.344	0.002	0.002	0.000	0.000	0.000
109	A	108	PRO	0	-0.018	-0.016	37.320	-0.002	-0.002	0.000	0.000	0.000
110	A	109	VAL	0	-0.011	0.002	36.895	0.003	0.003	0.000	0.000	0.000
111	A	110	ALA	0	0.036	0.016	34.458	0.003	0.003	0.000	0.000	0.000
112	A	111	THR	0	-0.037	-0.019	31.870	-0.004	-0.004	0.000	0.000	0.000
113	A	112	GLY	0	0.044	0.013	29.236	0.005	0.005	0.000	0.000	0.000
114	A	113	LEU	0	-0.025	-0.011	23.935	-0.006	-0.006	0.000	0.000	0.000
115	A	114	GLN	0	0.014	-0.015	21.186	-0.008	-0.008	0.000	0.000	0.000
116	A	115	GLU	-1	-0.829	-0.904	18.112	-0.101	-0.101	0.000	0.000	0.000
117	A	116	ARG	1	0.834	0.899	16.482	0.216	0.216	0.000	0.000	0.000
118	A	117	VAL	0	-0.031	-0.014	12.545	-0.012	-0.012	0.000	0.000	0.000
119	A	118	VAL	0	0.014	0.011	8.149	-0.001	-0.001	0.000	0.000	0.000
120	A	119	VAL	0	-0.037	-0.027	10.227	0.061	0.061	0.000	0.000	0.000
121	A	120	SER	0	0.040	0.023	9.279	-0.094	-0.094	0.000	0.000	0.000
122	A	121	THR	0	0.032	-0.012	10.648	0.027	0.027	0.000	0.000	0.000
123	A	122	ASP	-1	-0.910	-0.945	13.157	0.027	0.027	0.000	0.000	0.000
124	A	123	LEU	0	-0.049	-0.037	10.736	0.024	0.024	0.000	0.000	0.000
125	A	124	LEU	0	-0.009	0.001	14.398	0.005	0.005	0.000	0.000	0.000
126	A	125	GLU	-1	-0.943	-0.973	16.370	-0.027	-0.027	0.000	0.000	0.000
127	A	126	LYS	1	0.950	0.961	17.058	-0.061	-0.061	0.000	0.000	0.000
128	A	127	ARG	1	0.874	0.931	17.999	0.001	0.001	0.000	0.000	0.000
129	A	128	VAL	0	-0.023	-0.015	19.803	0.001	0.001	0.000	0.000	0.000
130	A	129	TRP	0	-0.038	-0.020	22.254	-0.003	-0.003	0.000	0.000	0.000
131	A	130	GLU	-1	-0.905	-0.965	21.734	0.060	0.060	0.000	0.000	0.000
132	A	131	ARG	1	0.841	0.940	23.926	-0.007	-0.007	0.000	0.000	0.000
133	A	132	PHE	0	-0.123	-0.076	25.707	-0.002	-0.002	0.000	0.000	0.000
134	A	133	GLY	0	0.032	0.033	27.834	-0.003	-0.003	0.000	0.000	0.000
135	A	134	GLY	0	-0.059	-0.021	29.311	-0.002	-0.002	0.000	0.000	0.000
136	A	135	ARG	0	-0.003	-0.014	30.935	0.020	0.020	0.000	0.000	0.000
137	A	136	NA+	1	0.679	0.911	39.086	0.056	0.056	0.000	0.000	0.000
138	A	137	CL-	-1	-0.860	-0.904	22.863	0.019	0.019	0.000	0.000	0.000
139	A	138	CL-	-1	-0.895	-0.936	11.613	0.008	0.008	0.000	0.000	0.000
140	A	139	CL-	-1	-0.944	-0.958	35.692	0.021	0.021	0.000	0.000	0.000
141	A	140	CL-	-1	-0.874	-0.905	37.375	-0.044	-0.044	0.000	0.000	0.000

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