FMO DATABASE

FMODB ID: Q17JY

Calculation Name: 1F39-A-Xray319

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: 1F39

Chain ID: A

ChEMBL ID:
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UniProt ID: P03034

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	101
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-693175.823645
FMO2-HF: Nuclear repulsion	653985.703437
FMO2-HF: Total energy	-39190.120209
FMO2-MP2: Total energy	-39301.351459

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:136:ALA )

Summations of interaction energy for fragment #1(A:136:ALA )

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.
-177.311	-170.704	3.117	-4.519	-5.206	-0.043

Interaction energy analysis for fragmet #1(A:136:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.890

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	A	138	ALA	0	0.000	-0.007	3.747	-1.324	-0.028	-0.009	-0.624	-0.664	0.000
4	A	139	SER	0	-0.009	-0.037	6.348	5.306	5.306	0.000	0.000	0.000	0.000
5	A	140	ALA	0	-0.083	-0.035	2.787	2.141	2.658	0.220	-0.224	-0.513	-0.002
6	A	141	PHE	0	-0.021	-0.007	4.726	3.199	3.208	0.000	-0.005	-0.004	0.000
7	A	142	TRP	0	0.002	-0.005	6.660	-1.228	-1.228	0.000	0.000	0.000	0.000
8	A	143	LEU	0	-0.028	-0.009	9.068	1.648	1.648	0.000	0.000	0.000	0.000
9	A	144	GLU	-1	-0.875	-0.941	12.465	-16.417	-16.417	0.000	0.000	0.000	0.000
10	A	145	VAL	0	-0.122	-0.059	15.228	0.267	0.267	0.000	0.000	0.000	0.000
11	A	146	GLU	-1	-0.851	-0.910	17.342	-12.680	-12.680	0.000	0.000	0.000	0.000
12	A	147	GLY	0	-0.059	-0.028	20.799	0.159	0.159	0.000	0.000	0.000	0.000
13	A	148	ASN	0	0.028	-0.008	22.627	-0.561	-0.561	0.000	0.000	0.000	0.000
14	A	149	SER	0	-0.032	-0.010	22.144	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	150	MET	0	0.010	0.035	17.435	0.430	0.430	0.000	0.000	0.000	0.000
16	A	151	THR	0	0.001	0.017	20.476	-0.367	-0.367	0.000	0.000	0.000	0.000
17	A	152	ALA	0	-0.005	-0.009	22.566	0.500	0.500	0.000	0.000	0.000	0.000
18	A	153	PRO	0	0.000	-0.001	24.271	0.241	0.241	0.000	0.000	0.000	0.000
19	A	154	THR	0	0.046	0.013	26.946	-0.385	-0.385	0.000	0.000	0.000	0.000
20	A	155	GLY	0	-0.003	0.006	27.210	0.327	0.327	0.000	0.000	0.000	0.000
21	A	156	SER	0	-0.064	-0.022	25.194	0.024	0.024	0.000	0.000	0.000	0.000
22	A	157	LYS	1	0.945	0.989	20.437	14.085	14.085	0.000	0.000	0.000	0.000
23	A	158	PRO	0	-0.020	-0.031	16.917	0.326	0.326	0.000	0.000	0.000	0.000
24	A	159	SER	0	0.010	-0.007	18.515	0.670	0.670	0.000	0.000	0.000	0.000
25	A	160	PHE	0	-0.005	-0.005	13.600	-0.617	-0.617	0.000	0.000	0.000	0.000
26	A	161	PRO	0	-0.031	-0.021	18.126	0.262	0.262	0.000	0.000	0.000	0.000
27	A	162	ASP	-1	-0.833	-0.909	19.306	-13.812	-13.812	0.000	0.000	0.000	0.000
28	A	163	GLY	0	0.061	0.036	19.694	0.347	0.347	0.000	0.000	0.000	0.000
29	A	164	MET	0	-0.109	-0.030	14.662	-0.420	-0.420	0.000	0.000	0.000	0.000
30	A	165	LEU	0	0.056	0.040	11.892	-0.319	-0.319	0.000	0.000	0.000	0.000
31	A	166	ILE	0	-0.039	-0.029	10.287	-0.821	-0.821	0.000	0.000	0.000	0.000
32	A	167	LEU	0	-0.029	-0.013	2.781	-1.633	-1.237	0.231	-0.168	-0.459	-0.002
33	A	168	VAL	0	0.017	0.003	7.077	-1.149	-1.149	0.000	0.000	0.000	0.000
34	A	169	ASP	-1	-0.718	-0.846	2.445	-80.350	-77.376	1.715	-2.677	-2.012	-0.032
35	A	170	PRO	0	0.013	-0.010	5.392	2.108	2.118	0.000	-0.003	-0.006	0.000
36	A	171	GLU	-1	-0.909	-0.917	5.988	-34.140	-34.140	0.000	0.000	0.000	0.000
37	A	172	GLN	0	-0.137	-0.057	2.739	4.280	5.006	0.116	-0.367	-0.476	-0.002
38	A	173	ALA	0	0.030	0.013	7.375	2.115	2.115	0.000	0.000	0.000	0.000
39	A	174	VAL	0	-0.026	-0.012	10.607	-1.386	-1.386	0.000	0.000	0.000	0.000
40	A	175	GLU	-1	-0.934	-0.964	12.709	-17.464	-17.464	0.000	0.000	0.000	0.000
41	A	176	PRO	0	-0.041	-0.040	15.513	0.144	0.144	0.000	0.000	0.000	0.000
42	A	177	GLY	0	-0.066	-0.040	17.866	0.006	0.006	0.000	0.000	0.000	0.000
43	A	178	ASP	-1	-0.843	-0.912	12.414	-24.004	-24.004	0.000	0.000	0.000	0.000
44	A	179	PHE	0	-0.018	-0.027	12.703	1.742	1.742	0.000	0.000	0.000	0.000
45	A	180	CYS	0	-0.037	-0.014	11.901	-1.519	-1.519	0.000	0.000	0.000	0.000
46	A	181	ILE	0	0.056	0.040	12.210	1.298	1.298	0.000	0.000	0.000	0.000
47	A	182	ALA	0	-0.006	-0.012	14.151	-0.452	-0.452	0.000	0.000	0.000	0.000
48	A	183	ARG	1	0.846	0.919	17.037	15.123	15.123	0.000	0.000	0.000	0.000
49	A	184	LEU	0	-0.003	-0.013	19.456	0.334	0.334	0.000	0.000	0.000	0.000
50	A	185	GLY	0	0.044	0.014	23.086	0.023	0.023	0.000	0.000	0.000	0.000
51	A	186	GLY	0	-0.020	0.003	26.406	0.204	0.204	0.000	0.000	0.000	0.000
52	A	187	ASP	-1	-0.880	-0.947	22.837	-12.768	-12.768	0.000	0.000	0.000	0.000
53	A	188	GLU	-1	-0.887	-0.925	21.829	-12.653	-12.653	0.000	0.000	0.000	0.000
54	A	189	PHE	0	0.009	-0.016	14.556	-0.485	-0.485	0.000	0.000	0.000	0.000
55	A	190	THR	0	-0.002	0.011	18.303	0.495	0.495	0.000	0.000	0.000	0.000
56	A	191	PHE	0	0.061	0.027	13.867	-0.832	-0.832	0.000	0.000	0.000	0.000
57	A	192	LYS	1	0.860	0.904	16.591	15.608	15.608	0.000	0.000	0.000	0.000
58	A	193	LYS	1	0.948	0.993	16.369	14.322	14.322	0.000	0.000	0.000	0.000
59	A	194	LEU	0	0.031	0.041	16.572	1.174	1.174	0.000	0.000	0.000	0.000
60	A	195	ILE	0	-0.008	-0.006	18.435	-0.324	-0.324	0.000	0.000	0.000	0.000
61	A	196	ARG	1	0.936	0.950	21.406	13.604	13.604	0.000	0.000	0.000	0.000
62	A	197	ASP	-1	-0.896	-0.938	24.060	-10.565	-10.565	0.000	0.000	0.000	0.000
63	A	198	SER	0	0.004	-0.001	27.735	0.241	0.241	0.000	0.000	0.000	0.000
64	A	199	GLY	0	-0.048	-0.025	27.958	0.221	0.221	0.000	0.000	0.000	0.000
65	A	200	GLN	0	-0.027	-0.006	27.384	-0.255	-0.255	0.000	0.000	0.000	0.000
66	A	201	VAL	0	0.033	0.019	21.026	-0.220	-0.220	0.000	0.000	0.000	0.000
67	A	202	PHE	0	-0.009	-0.004	23.104	0.504	0.504	0.000	0.000	0.000	0.000
68	A	203	LEU	0	0.004	0.006	18.933	-0.765	-0.765	0.000	0.000	0.000	0.000
69	A	204	GLN	0	-0.015	-0.035	21.189	0.631	0.631	0.000	0.000	0.000	0.000
70	A	205	PRO	0	0.022	0.012	21.142	-0.892	-0.892	0.000	0.000	0.000	0.000
71	A	206	LEU	0	-0.013	-0.023	18.684	0.284	0.284	0.000	0.000	0.000	0.000
72	A	207	ASN	0	0.003	0.014	22.937	0.770	0.770	0.000	0.000	0.000	0.000
73	A	208	PRO	0	-0.001	-0.028	25.900	0.133	0.133	0.000	0.000	0.000	0.000
74	A	209	GLN	0	-0.031	-0.005	29.045	0.146	0.146	0.000	0.000	0.000	0.000
75	A	210	TYR	0	-0.024	-0.007	26.632	0.122	0.122	0.000	0.000	0.000	0.000
76	A	211	PRO	0	-0.003	0.005	28.432	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	212	MET	0	0.005	-0.002	26.021	-0.579	-0.579	0.000	0.000	0.000	0.000
78	A	213	ILE	0	-0.006	-0.008	24.197	0.430	0.430	0.000	0.000	0.000	0.000
79	A	214	PRO	0	-0.009	0.004	24.717	-0.481	-0.481	0.000	0.000	0.000	0.000
80	A	215	CYS	0	-0.037	-0.006	21.149	-0.302	-0.302	0.000	0.000	0.000	0.000
81	A	216	ASN	0	0.005	-0.019	23.842	-0.164	-0.164	0.000	0.000	0.000	0.000
82	A	217	GLU	-1	-0.908	-0.963	24.275	-11.938	-11.938	0.000	0.000	0.000	0.000
83	A	218	SER	0	-0.029	-0.002	24.998	-0.304	-0.304	0.000	0.000	0.000	0.000
84	A	219	CYS	0	-0.082	-0.019	21.073	-0.418	-0.418	0.000	0.000	0.000	0.000
85	A	220	SER	0	0.034	0.018	18.739	-0.348	-0.348	0.000	0.000	0.000	0.000
86	A	221	VAL	0	0.033	-0.001	13.062	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	222	VAL	0	-0.042	-0.009	12.007	-0.213	-0.213	0.000	0.000	0.000	0.000
88	A	223	GLY	0	0.056	0.008	9.441	-1.498	-1.498	0.000	0.000	0.000	0.000
89	A	224	LYS	1	0.941	0.991	7.438	34.524	34.524	0.000	0.000	0.000	0.000
90	A	225	VAL	0	-0.032	-0.001	7.426	-3.442	-3.442	0.000	0.000	0.000	0.000
91	A	226	ILE	0	-0.077	-0.054	2.654	-2.686	-2.007	0.844	-0.451	-1.072	-0.005
92	A	227	ALA	0	-0.023	-0.012	5.706	-0.933	-0.933	0.000	0.000	0.000	0.000
93	A	228	SER	0	-0.023	-0.023	7.538	1.770	1.770	0.000	0.000	0.000	0.000
94	A	229	GLN	0	-0.003	0.009	9.928	-1.410	-1.410	0.000	0.000	0.000	0.000
95	A	230	TRP	0	0.033	0.012	12.892	0.101	0.101	0.000	0.000	0.000	0.000
96	A	231	PRO	0	0.031	0.023	15.321	-0.804	-0.804	0.000	0.000	0.000	0.000
97	A	232	GLU	-1	-0.900	-0.941	15.641	-16.995	-16.995	0.000	0.000	0.000	0.000
98	A	233	GLU	-1	-0.842	-0.946	17.840	-15.152	-15.152	0.000	0.000	0.000	0.000
99	A	234	THR	0	-0.119	-0.061	19.052	0.749	0.749	0.000	0.000	0.000	0.000
100	A	235	PHE	0	-0.145	-0.084	18.158	0.504	0.504	0.000	0.000	0.000	0.000
101	A	236	GLY	-1	-0.962	-0.951	22.943	-12.271	-12.271	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:ALA )