FMO DATABASE

FMODB ID: 527LZ

Calculation Name: 5B1N-A-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: 5B1N

Chain ID: A

ChEMBL ID:
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UniProt ID: P0AEJ4

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-296169.020185
FMO2-HF: Nuclear repulsion	271613.990034
FMO2-HF: Total energy	-24555.030151
FMO2-MP2: Total energy	-24624.051225

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:231:ALA)

Summations of interaction energy for fragment #1(A:231: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.
1.386	2.858	-0.018	-0.69	-0.764	0

Interaction energy analysis for fragmet #1(A:231:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.040

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	233	ASP	-1	-0.874	-0.936	3.853	1.037	2.509	-0.018	-0.690	-0.764
4	A	234	ARG	1	0.940	0.967	5.667	-0.389	-0.389	0.000	0.000	0.000
5	A	235	THR	0	0.044	0.015	7.892	-0.090	-0.090	0.000	0.000	0.000
6	A	236	LEU	0	-0.012	0.001	9.312	-0.135	-0.135	0.000	0.000	0.000
7	A	237	LEU	0	-0.008	0.002	11.016	-0.076	-0.076	0.000	0.000	0.000
8	A	238	MET	0	0.000	0.006	12.556	-0.074	-0.074	0.000	0.000	0.000
9	A	239	ALA	0	0.013	0.009	13.584	-0.047	-0.047	0.000	0.000	0.000
10	A	240	GLY	0	0.003	0.005	15.089	-0.046	-0.046	0.000	0.000	0.000
11	A	241	VAL	0	0.003	-0.007	16.970	-0.028	-0.028	0.000	0.000	0.000
12	A	242	SER	0	-0.012	-0.003	18.171	-0.018	-0.018	0.000	0.000	0.000
13	A	243	HIS	0	-0.043	-0.033	19.337	-0.020	-0.020	0.000	0.000	0.000
14	A	244	ASP	-1	-0.865	-0.931	21.085	0.073	0.073	0.000	0.000	0.000
15	A	245	LEU	0	0.012	-0.008	22.157	-0.016	-0.016	0.000	0.000	0.000
16	A	246	ARG	1	0.910	0.968	23.130	-0.136	-0.136	0.000	0.000	0.000
17	A	247	THR	0	-0.004	0.017	26.278	-0.008	-0.008	0.000	0.000	0.000
18	A	248	PRO	0	-0.072	-0.042	27.444	-0.007	-0.007	0.000	0.000	0.000
19	A	249	LEU	0	0.068	0.036	26.541	-0.005	-0.005	0.000	0.000	0.000
20	A	250	THR	0	-0.028	-0.021	29.665	-0.001	-0.001	0.000	0.000	0.000
21	A	251	ARG	1	0.913	0.949	31.641	-0.050	-0.050	0.000	0.000	0.000
22	A	252	ILE	0	0.009	0.018	32.160	-0.004	-0.004	0.000	0.000	0.000
23	A	253	ARG	1	0.916	0.951	33.382	-0.076	-0.076	0.000	0.000	0.000
24	A	254	LEU	0	-0.032	-0.008	35.785	-0.003	-0.003	0.000	0.000	0.000
25	A	255	ALA	0	-0.018	-0.006	38.146	-0.003	-0.003	0.000	0.000	0.000
26	A	256	THR	0	-0.016	-0.037	38.153	-0.001	-0.001	0.000	0.000	0.000
27	A	257	GLU	-1	-0.866	-0.918	38.209	0.061	0.061	0.000	0.000	0.000
28	A	258	MET	0	-0.081	-0.037	41.901	-0.003	-0.003	0.000	0.000	0.000
29	A	259	MET	0	-0.060	0.001	42.420	-0.002	-0.002	0.000	0.000	0.000
30	A	260	SER	0	-0.054	-0.052	45.647	0.000	0.000	0.000	0.000	0.000
31	A	261	GLU	-1	-0.867	-0.948	47.959	0.032	0.032	0.000	0.000	0.000
32	A	262	GLN	0	-0.081	-0.046	49.446	0.001	0.001	0.000	0.000	0.000
33	A	263	ASP	-1	-0.858	-0.890	45.953	0.032	0.032	0.000	0.000	0.000
34	A	264	GLY	0	0.024	0.016	45.099	0.002	0.002	0.000	0.000	0.000
35	A	265	TYR	0	0.039	0.008	43.467	0.001	0.001	0.000	0.000	0.000
36	A	266	LEU	0	-0.034	-0.014	42.050	0.002	0.002	0.000	0.000	0.000
37	A	267	ALA	0	0.036	0.013	40.380	0.003	0.003	0.000	0.000	0.000
38	A	268	GLU	-1	-0.943	-0.968	38.940	0.057	0.057	0.000	0.000	0.000
39	A	269	SER	0	-0.035	-0.005	37.372	0.004	0.004	0.000	0.000	0.000
40	A	270	ILE	0	0.023	0.010	35.772	0.004	0.004	0.000	0.000	0.000
41	A	271	ASN	0	-0.057	-0.050	34.362	0.008	0.008	0.000	0.000	0.000
42	A	272	LYS	1	0.831	0.916	30.734	-0.091	-0.091	0.000	0.000	0.000
43	A	273	ASP	-1	-0.848	-0.932	31.824	0.075	0.075	0.000	0.000	0.000
44	A	274	ILE	0	-0.026	-0.013	29.707	0.007	0.007	0.000	0.000	0.000
45	A	275	GLU	-1	-0.888	-0.939	28.440	0.113	0.113	0.000	0.000	0.000
46	A	276	GLU	-1	-0.872	-0.929	27.169	0.126	0.126	0.000	0.000	0.000
47	A	277	CYS	0	-0.080	-0.045	25.863	0.007	0.007	0.000	0.000	0.000
48	A	278	ASN	0	-0.078	-0.053	23.564	0.022	0.022	0.000	0.000	0.000
49	A	279	ALA	0	0.026	0.020	22.505	0.026	0.026	0.000	0.000	0.000
50	A	280	ILE	0	0.004	0.002	21.576	0.019	0.019	0.000	0.000	0.000
51	A	281	ILE	0	-0.032	-0.017	18.416	0.021	0.021	0.000	0.000	0.000
52	A	282	GLU	-1	-0.805	-0.877	17.877	0.391	0.391	0.000	0.000	0.000
53	A	283	GLN	0	-0.010	-0.007	17.801	0.032	0.032	0.000	0.000	0.000
54	A	284	PHE	0	-0.037	-0.025	15.539	0.019	0.019	0.000	0.000	0.000
55	A	285	ILE	0	-0.033	-0.016	13.441	0.084	0.084	0.000	0.000	0.000
56	A	286	ASP	-1	-0.858	-0.927	13.162	0.500	0.500	0.000	0.000	0.000
57	A	287	TYR	0	-0.040	-0.021	11.721	0.054	0.054	0.000	0.000	0.000
58	A	288	LEU	0	-0.086	-0.035	8.443	0.012	0.012	0.000	0.000	0.000
59	A	289	ARG	1	0.691	0.830	9.067	-0.110	-0.110	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:231:ALA)