FMO DATABASE

FMODB ID: P4N9N

Calculation Name: 2FHZ-B-Xray13

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2FHZ

Chain ID: B

ChEMBL ID:
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UniProt ID: P18000

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	95
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-653850.057255
FMO2-HF: Nuclear repulsion	617579.80068
FMO2-HF: Total energy	-36270.256575
FMO2-MP2: Total energy	-36377.623802

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(B:11:ACE)

Summations of interaction energy for fragment #1(B:11: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.
0.867	1.583	-0.01	-0.33	-0.375	0

Interaction energy analysis for fragmet #1(B:11:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.007

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	B	13	LYS	1	0.885	0.962	3.865	1.744	2.460	-0.010	-0.330	-0.375
4	B	14	ILE	0	0.021	0.004	6.927	-0.023	-0.023	0.000	0.000	0.000
5	B	15	ASP	-1	-0.855	-0.912	10.290	-0.253	-0.253	0.000	0.000	0.000
6	B	16	GLN	0	0.049	-0.010	13.362	0.004	0.004	0.000	0.000	0.000
7	B	17	LYS	1	0.953	0.993	16.768	0.253	0.253	0.000	0.000	0.000
8	B	18	ILE	0	0.003	-0.003	12.837	0.024	0.024	0.000	0.000	0.000
9	B	19	ARG	1	0.936	0.961	10.905	0.249	0.249	0.000	0.000	0.000
10	B	20	GLY	0	0.008	0.002	15.738	0.022	0.022	0.000	0.000	0.000
11	B	21	GLN	0	-0.028	-0.024	18.075	-0.006	-0.006	0.000	0.000	0.000
12	B	22	MET	0	-0.041	-0.006	12.877	-0.015	-0.015	0.000	0.000	0.000
13	B	23	PRO	0	0.012	0.015	17.691	0.006	0.006	0.000	0.000	0.000
14	B	24	GLU	-1	-0.912	-0.951	20.671	-0.100	-0.100	0.000	0.000	0.000
15	B	25	ARG	1	0.843	0.945	19.796	0.224	0.224	0.000	0.000	0.000
16	B	26	GLY	0	0.028	0.015	20.977	-0.008	-0.008	0.000	0.000	0.000
17	B	27	TRP	0	-0.127	-0.081	14.653	-0.020	-0.020	0.000	0.000	0.000
18	B	28	THR	0	0.051	0.018	16.076	0.007	0.007	0.000	0.000	0.000
19	B	29	GLU	-1	-0.923	-1.004	11.559	-0.207	-0.207	0.000	0.000	0.000
20	B	30	ASP	-1	-0.860	-0.938	11.120	-0.150	-0.150	0.000	0.000	0.000
21	B	31	ASP	-1	-0.884	-0.907	12.533	-0.210	-0.210	0.000	0.000	0.000
22	B	32	ILE	0	0.001	-0.002	8.978	-0.043	-0.043	0.000	0.000	0.000
23	B	33	LYS	1	0.910	0.953	5.544	0.223	0.223	0.000	0.000	0.000
24	B	34	ASN	0	0.014	0.000	8.938	0.018	0.018	0.000	0.000	0.000
25	B	35	THR	0	0.018	0.025	11.898	0.021	0.021	0.000	0.000	0.000
26	B	36	VAL	0	-0.042	-0.028	6.382	-0.027	-0.027	0.000	0.000	0.000
27	B	37	SER	0	-0.097	-0.049	9.031	0.055	0.055	0.000	0.000	0.000
28	B	38	ASN	0	-0.052	-0.029	9.846	0.052	0.052	0.000	0.000	0.000
29	B	39	GLY	0	0.024	0.024	11.376	0.049	0.049	0.000	0.000	0.000
30	B	40	ALA	0	-0.042	-0.026	11.837	-0.029	-0.029	0.000	0.000	0.000
31	B	41	THR	0	-0.015	-0.026	13.055	0.043	0.043	0.000	0.000	0.000
32	B	42	GLY	0	0.062	0.028	15.591	0.042	0.042	0.000	0.000	0.000
33	B	43	THR	0	-0.075	-0.024	15.354	-0.046	-0.046	0.000	0.000	0.000
34	B	44	SER	0	0.042	0.004	16.279	0.037	0.037	0.000	0.000	0.000
35	B	45	PHE	0	-0.069	-0.043	17.158	0.004	0.004	0.000	0.000	0.000
36	B	46	ASP	-1	-0.708	-0.812	14.979	-0.374	-0.374	0.000	0.000	0.000
37	B	47	LYS	1	0.970	0.998	17.317	0.164	0.164	0.000	0.000	0.000
38	B	48	ARG	1	0.794	0.862	14.483	0.356	0.356	0.000	0.000	0.000
39	B	49	SER	0	-0.007	-0.018	21.295	0.006	0.006	0.000	0.000	0.000
40	B	50	PRO	0	0.105	0.035	23.102	-0.007	-0.007	0.000	0.000	0.000
41	B	51	LYS	1	0.950	0.971	23.752	0.094	0.094	0.000	0.000	0.000
42	B	52	LYS	1	0.919	0.968	22.120	0.144	0.144	0.000	0.000	0.000
43	B	53	THR	0	-0.035	-0.012	18.521	-0.016	-0.016	0.000	0.000	0.000
44	B	54	PRO	0	0.023	0.052	21.084	0.006	0.006	0.000	0.000	0.000
45	B	55	PRO	0	0.019	-0.011	20.819	-0.014	-0.014	0.000	0.000	0.000
46	B	56	ASP	-1	-0.853	-0.932	19.229	-0.081	-0.081	0.000	0.000	0.000
47	B	57	TYR	0	-0.125	-0.065	22.067	0.002	0.002	0.000	0.000	0.000
48	B	58	LEU	0	0.058	0.020	17.588	0.003	0.003	0.000	0.000	0.000
49	B	59	GLY	0	-0.059	-0.015	20.389	0.003	0.003	0.000	0.000	0.000
50	B	60	ARG	1	0.733	0.842	13.802	0.290	0.290	0.000	0.000	0.000
51	B	61	ASN	0	-0.011	-0.021	17.686	0.021	0.021	0.000	0.000	0.000
52	B	62	ASP	-1	-0.740	-0.821	14.251	-0.262	-0.262	0.000	0.000	0.000
53	B	63	PRO	0	0.035	0.025	14.492	-0.006	-0.006	0.000	0.000	0.000
54	B	64	ALA	0	-0.005	0.002	12.583	-0.053	-0.053	0.000	0.000	0.000
55	B	65	THR	0	0.032	-0.002	10.447	0.125	0.125	0.000	0.000	0.000
56	B	66	VAL	0	-0.049	-0.024	12.208	-0.090	-0.090	0.000	0.000	0.000
57	B	67	TYR	0	0.040	0.026	8.387	-0.088	-0.088	0.000	0.000	0.000
58	B	68	GLY	0	0.068	0.023	13.330	0.004	0.004	0.000	0.000	0.000
59	B	69	SER	0	-0.031	-0.014	16.288	0.028	0.028	0.000	0.000	0.000
60	B	70	PRO	0	0.075	0.026	19.940	-0.014	-0.014	0.000	0.000	0.000
61	B	71	GLY	0	0.009	0.021	22.656	0.010	0.010	0.000	0.000	0.000
62	B	72	LYS	1	0.858	0.941	19.441	0.152	0.152	0.000	0.000	0.000
63	B	73	TYR	0	-0.015	-0.002	16.375	-0.001	-0.001	0.000	0.000	0.000
64	B	74	VAL	0	0.012	0.009	10.929	-0.001	-0.001	0.000	0.000	0.000
65	B	75	VAL	0	0.001	0.006	13.219	-0.009	-0.009	0.000	0.000	0.000
66	B	76	VAL	0	-0.011	-0.015	6.777	-0.066	-0.066	0.000	0.000	0.000
67	B	77	ASN	0	-0.048	-0.036	10.163	0.126	0.126	0.000	0.000	0.000
68	B	78	ASP	-1	-0.792	-0.890	8.885	-0.788	-0.788	0.000	0.000	0.000
69	B	79	ARG	1	0.774	0.877	8.934	0.272	0.272	0.000	0.000	0.000
70	B	80	THR	0	-0.087	-0.082	8.942	0.002	0.002	0.000	0.000	0.000
71	B	81	GLY	0	0.062	0.026	5.324	-0.013	-0.013	0.000	0.000	0.000
72	B	82	GLU	-1	-0.836	-0.880	6.276	-0.951	-0.951	0.000	0.000	0.000
73	B	83	VAL	0	0.032	0.031	8.410	0.004	0.004	0.000	0.000	0.000
74	B	84	THR	0	-0.071	-0.047	10.395	0.165	0.165	0.000	0.000	0.000
75	B	85	GLN	0	-0.044	-0.030	13.852	0.094	0.094	0.000	0.000	0.000
76	B	86	ILE	0	0.018	0.022	13.915	-0.070	-0.070	0.000	0.000	0.000
77	B	87	SER	0	0.006	0.009	16.437	0.023	0.023	0.000	0.000	0.000
78	B	88	ASP	-1	-0.788	-0.887	19.717	-0.166	-0.166	0.000	0.000	0.000
79	B	89	LYS	1	0.844	0.937	18.043	0.221	0.221	0.000	0.000	0.000
80	B	90	THR	0	-0.089	-0.055	22.762	0.017	0.017	0.000	0.000	0.000
81	B	91	ASP	-1	-0.839	-0.917	25.609	-0.110	-0.110	0.000	0.000	0.000
82	B	92	PRO	0	-0.081	-0.050	26.863	-0.008	-0.008	0.000	0.000	0.000
83	B	93	GLY	0	-0.026	-0.015	28.903	0.002	0.002	0.000	0.000	0.000
84	B	94	TRP	0	-0.036	-0.014	21.697	-0.004	-0.004	0.000	0.000	0.000
85	B	95	VAL	0	-0.028	-0.012	26.721	0.001	0.001	0.000	0.000	0.000
86	B	96	ASP	-1	-0.794	-0.924	22.710	-0.199	-0.199	0.000	0.000	0.000
87	B	97	ASP	-1	-0.872	-0.930	21.154	-0.213	-0.213	0.000	0.000	0.000
88	B	98	SER	0	0.008	-0.004	23.166	0.003	0.003	0.000	0.000	0.000
89	B	99	ARG	1	0.829	0.919	20.663	0.210	0.210	0.000	0.000	0.000
90	B	100	ILE	0	0.004	0.005	18.694	-0.012	-0.012	0.000	0.000	0.000
91	B	101	GLN	0	-0.058	-0.018	20.143	0.029	0.029	0.000	0.000	0.000
92	B	102	TRP	0	0.001	-0.007	18.202	-0.022	-0.022	0.000	0.000	0.000
93	B	103	GLY	0	-0.021	-0.010	19.966	0.018	0.018	0.000	0.000	0.000
94	B	104	ASN	0	-0.004	0.029	19.823	-0.009	-0.009	0.000	0.000	0.000
95	B	105	NME	0	0.051	0.022	15.863	-0.021	-0.021	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:ACE)