FMO DATABASE

FMODB ID: ZV5LN

Calculation Name: 2FHZ-B-Xray372

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: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-647685.520532
FMO2-HF: Nuclear repulsion	611585.924703
FMO2-HF: Total energy	-36099.595828
FMO2-MP2: Total energy	-36206.344755

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:12:LEU)

Summations of interaction energy for fragment #1(B:12:LEU)

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.
-9.53	-1.349	7.865	-5.051	-10.999	-0.019

Interaction energy analysis for fragmet #1(B:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / 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

Sort

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	B	14	ILE	0	0.010	-0.003	3.311	-1.555	1.180	-0.001	-1.205	-1.530	0.007
4	B	15	ASP	-1	-0.855	-0.911	5.594	-0.430	-0.430	0.000	0.000	0.000	0.000
5	B	16	GLN	0	0.051	-0.007	9.249	0.103	0.103	0.000	0.000	0.000	0.000
6	B	17	LYS	1	0.967	0.998	12.299	0.263	0.263	0.000	0.000	0.000	0.000
7	B	18	ILE	0	-0.011	-0.014	7.235	0.054	0.054	0.000	0.000	0.000	0.000
8	B	19	ARG	1	0.887	0.923	7.504	0.378	0.378	0.000	0.000	0.000	0.000
9	B	20	GLY	0	0.013	0.005	10.746	0.047	0.047	0.000	0.000	0.000	0.000
10	B	21	GLN	0	-0.028	-0.021	12.493	0.025	0.025	0.000	0.000	0.000	0.000
11	B	22	MET	0	-0.039	-0.003	8.434	0.001	0.001	0.000	0.000	0.000	0.000
12	B	23	PRO	0	0.010	0.013	11.908	0.026	0.026	0.000	0.000	0.000	0.000
13	B	24	GLU	-1	-0.918	-0.950	15.125	-0.038	-0.038	0.000	0.000	0.000	0.000
14	B	25	ARG	1	0.829	0.937	13.423	0.050	0.050	0.000	0.000	0.000	0.000
15	B	26	GLY	0	0.027	0.013	14.550	0.014	0.014	0.000	0.000	0.000	0.000
16	B	27	TRP	0	-0.123	-0.078	8.362	0.044	0.044	0.000	0.000	0.000	0.000
17	B	28	THR	0	0.025	-0.011	10.707	-0.016	-0.016	0.000	0.000	0.000	0.000
18	B	29	GLU	-1	-0.845	-0.948	7.586	0.084	0.084	0.000	0.000	0.000	0.000
19	B	30	ASP	-1	-0.865	-0.940	6.472	0.592	0.592	0.000	0.000	0.000	0.000
20	B	31	ASP	-1	-0.853	-0.877	8.030	0.274	0.274	0.000	0.000	0.000	0.000
21	B	32	ILE	0	0.009	0.009	2.796	-0.464	-0.043	0.169	-0.102	-0.489	0.000
22	B	33	LYS	1	0.923	0.962	2.366	-2.255	-1.175	0.645	-0.357	-1.368	0.001
23	B	34	ASN	0	-0.014	-0.020	4.497	-0.232	-0.153	-0.001	-0.007	-0.071	0.000
24	B	35	THR	0	0.019	0.009	6.688	-0.055	-0.055	0.000	0.000	0.000	0.000
25	B	36	VAL	0	-0.036	-0.027	2.328	-1.032	-0.727	2.537	-0.516	-2.327	-0.002
26	B	37	SER	0	-0.092	-0.042	4.662	0.046	0.101	-0.001	-0.007	-0.047	0.000
27	B	38	ASN	0	-0.062	-0.033	6.709	-0.048	-0.048	0.000	0.000	0.000	0.000
28	B	39	GLY	0	0.026	0.026	8.108	-0.027	-0.027	0.000	0.000	0.000	0.000
29	B	40	ALA	0	-0.044	-0.022	8.841	-0.042	-0.042	0.000	0.000	0.000	0.000
30	B	41	THR	0	-0.011	-0.033	9.624	-0.015	-0.015	0.000	0.000	0.000	0.000
31	B	42	GLY	0	0.053	0.024	11.425	-0.029	-0.029	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.065	-0.022	11.300	0.022	0.022	0.000	0.000	0.000	0.000
33	B	44	SER	0	0.028	-0.002	11.868	-0.027	-0.027	0.000	0.000	0.000	0.000
34	B	45	PHE	0	-0.059	-0.036	13.524	0.011	0.011	0.000	0.000	0.000	0.000
35	B	46	ASP	-1	-0.717	-0.803	11.099	-0.200	-0.200	0.000	0.000	0.000	0.000
36	B	47	LYS	1	0.957	0.988	13.245	0.051	0.051	0.000	0.000	0.000	0.000
37	B	48	ARG	1	0.790	0.857	10.515	0.268	0.268	0.000	0.000	0.000	0.000
38	B	49	SER	0	0.001	-0.015	17.537	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	50	PRO	0	0.098	0.037	19.801	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	51	LYS	1	0.972	0.978	20.654	0.077	0.077	0.000	0.000	0.000	0.000
41	B	52	LYS	1	0.915	0.967	18.181	0.096	0.096	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.040	-0.022	15.289	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	54	PRO	0	0.028	0.063	17.802	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	55	PRO	0	0.019	-0.006	18.257	-0.017	-0.017	0.000	0.000	0.000	0.000
45	B	56	ASP	-1	-0.864	-0.944	17.428	-0.268	-0.268	0.000	0.000	0.000	0.000
46	B	57	TYR	0	-0.114	-0.059	19.501	0.019	0.019	0.000	0.000	0.000	0.000
47	B	58	LEU	0	0.050	0.017	15.912	0.017	0.017	0.000	0.000	0.000	0.000
48	B	59	GLY	0	-0.044	-0.009	17.444	0.021	0.021	0.000	0.000	0.000	0.000
49	B	60	ARG	1	0.726	0.829	10.837	0.329	0.329	0.000	0.000	0.000	0.000
50	B	61	ASN	0	-0.009	-0.024	15.249	0.024	0.024	0.000	0.000	0.000	0.000
51	B	62	ASP	-1	-0.754	-0.818	11.827	-0.122	-0.122	0.000	0.000	0.000	0.000
52	B	63	PRO	0	0.033	0.027	12.334	-0.013	-0.013	0.000	0.000	0.000	0.000
53	B	64	ALA	0	-0.010	-0.002	9.185	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	65	THR	0	0.025	-0.009	6.826	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	66	VAL	0	-0.048	-0.024	7.413	-0.027	-0.027	0.000	0.000	0.000	0.000
56	B	67	TYR	0	0.046	0.028	4.799	-0.162	0.006	-0.001	-0.011	-0.156	0.000
57	B	68	GLY	0	0.070	0.026	8.263	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	69	SER	0	-0.038	-0.008	10.938	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	70	PRO	0	0.083	0.029	14.604	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	71	GLY	0	0.002	0.017	16.760	0.003	0.003	0.000	0.000	0.000	0.000
61	B	72	LYS	1	0.867	0.948	13.372	-0.085	-0.085	0.000	0.000	0.000	0.000
62	B	73	TYR	0	-0.013	0.000	10.527	0.027	0.027	0.000	0.000	0.000	0.000
63	B	74	VAL	0	0.014	0.004	4.886	-0.033	-0.033	0.000	0.000	0.000	0.000
64	B	75	VAL	0	-0.015	0.002	7.412	0.035	0.035	0.000	0.000	0.000	0.000
65	B	76	VAL	0	-0.007	-0.013	2.421	-0.641	-0.500	1.999	-0.413	-1.728	-0.001
66	B	77	ASN	0	-0.035	-0.032	5.182	0.064	0.089	-0.001	-0.003	-0.021	0.000
67	B	78	ASP	-1	-0.790	-0.890	6.062	0.386	0.386	0.000	0.000	0.000	0.000
68	B	79	ARG	1	0.786	0.872	7.908	0.225	0.225	0.000	0.000	0.000	0.000
69	B	80	THR	0	-0.064	-0.075	7.349	-0.040	-0.040	0.000	0.000	0.000	0.000
70	B	81	GLY	0	0.069	0.039	3.437	-0.811	-0.500	0.020	-0.088	-0.243	0.000
71	B	82	GLU	-1	-0.817	-0.851	2.423	-3.814	-1.852	2.341	-2.142	-2.161	-0.023
72	B	83	VAL	0	0.030	0.029	3.014	-0.542	0.334	0.160	-0.195	-0.841	-0.001
73	B	84	THR	0	-0.063	-0.044	4.946	-0.048	-0.025	-0.001	-0.005	-0.017	0.000
74	B	85	GLN	0	-0.050	-0.039	7.914	0.028	0.028	0.000	0.000	0.000	0.000
75	B	86	ILE	0	0.027	0.022	7.714	0.008	0.008	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.008	0.004	10.277	-0.012	-0.012	0.000	0.000	0.000	0.000
77	B	88	ASP	-1	-0.796	-0.886	13.188	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	89	LYS	1	0.838	0.934	11.728	-0.126	-0.126	0.000	0.000	0.000	0.000
79	B	90	THR	0	-0.083	-0.055	16.269	0.004	0.004	0.000	0.000	0.000	0.000
80	B	91	ASP	-1	-0.845	-0.922	19.069	0.005	0.005	0.000	0.000	0.000	0.000
81	B	92	PRO	0	-0.079	-0.048	20.358	0.005	0.005	0.000	0.000	0.000	0.000
82	B	93	GLY	0	-0.029	-0.013	22.444	0.004	0.004	0.000	0.000	0.000	0.000
83	B	94	TRP	0	-0.014	-0.003	15.360	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	95	VAL	0	-0.036	-0.018	20.541	0.007	0.007	0.000	0.000	0.000	0.000
85	B	96	ASP	-1	-0.802	-0.930	17.101	0.050	0.050	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.860	-0.915	15.332	-0.017	-0.017	0.000	0.000	0.000	0.000
87	B	98	SER	0	0.011	-0.002	17.319	0.008	0.008	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.835	0.918	16.050	-0.041	-0.041	0.000	0.000	0.000	0.000
89	B	100	ILE	0	-0.003	0.008	13.270	0.010	0.010	0.000	0.000	0.000	0.000
90	B	101	GLN	0	-0.049	-0.010	15.582	0.002	0.002	0.000	0.000	0.000	0.000
91	B	102	TRP	0	-0.002	-0.014	12.810	0.019	0.019	0.000	0.000	0.000	0.000
92	B	103	GLY	0	-0.016	-0.005	15.822	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	104	ASN	0	0.018	0.036	14.187	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:LEU)