FMO DATABASE

FMODB ID: 526QZ

Calculation Name: 5HLZ-B-Xray372

Preferred Name: Inhibin beta A chain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5HLZ

Chain ID: B

ChEMBL ID: CHEMBL3588735

UniProt ID: P08476

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-527453.097254
FMO2-HF: Nuclear repulsion	490619.480505
FMO2-HF: Total energy	-36833.616749
FMO2-MP2: Total energy	-36931.205513

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:311:GLY)

Summations of interaction energy for fragment #1(B:311:GLY)

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.
-2.587	0.142	0.107	-1.352	-1.485	-0.003

Interaction energy analysis for fragmet #1(B:311:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.000

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	313	GLU	-1	-0.955	-0.988	3.805	-1.591	-0.388	-0.015	-0.548	-0.640	0.002
4	B	314	CYS	0	-0.070	-0.014	5.844	0.587	0.587	0.000	0.000	0.000	0.000
5	B	315	ASP	-1	-0.859	-0.928	10.091	-0.589	-0.589	0.000	0.000	0.000	0.000
6	B	316	GLY	0	-0.055	-0.036	12.914	0.069	0.069	0.000	0.000	0.000	0.000
7	B	317	LYS	1	0.900	0.962	15.931	0.184	0.184	0.000	0.000	0.000	0.000
8	B	318	VAL	0	0.048	0.016	10.834	0.005	0.005	0.000	0.000	0.000	0.000
9	B	319	ASN	0	0.000	-0.006	13.483	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	320	ILE	0	0.005	0.015	8.665	0.059	0.059	0.000	0.000	0.000	0.000
11	B	321	CYS	0	-0.064	-0.012	8.185	-0.136	-0.136	0.000	0.000	0.000	0.000
12	B	323	LYS	1	0.927	0.958	6.127	1.299	1.299	0.000	0.000	0.000	0.000
13	B	324	LYS	1	1.004	1.015	8.126	0.026	0.026	0.000	0.000	0.000	0.000
14	B	325	GLN	0	0.004	-0.002	10.063	-0.039	-0.039	0.000	0.000	0.000	0.000
15	B	326	PHE	0	-0.005	-0.001	12.944	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	327	PHE	0	-0.027	-0.002	16.634	0.014	0.014	0.000	0.000	0.000	0.000
17	B	328	VAL	0	0.021	0.013	18.468	0.013	0.013	0.000	0.000	0.000	0.000
18	B	329	SER	0	0.025	0.012	21.757	0.003	0.003	0.000	0.000	0.000	0.000
19	B	330	PHE	0	0.065	0.019	23.674	0.006	0.006	0.000	0.000	0.000	0.000
20	B	331	LYS	1	0.914	0.948	27.323	0.100	0.100	0.000	0.000	0.000	0.000
21	B	332	ASP	-1	-0.911	-0.941	27.179	-0.112	-0.112	0.000	0.000	0.000	0.000
22	B	333	ILE	0	-0.062	-0.030	25.839	0.003	0.003	0.000	0.000	0.000	0.000
23	B	334	GLY	0	-0.004	0.010	29.360	0.007	0.007	0.000	0.000	0.000	0.000
24	B	335	TRP	0	-0.002	-0.014	26.612	0.004	0.004	0.000	0.000	0.000	0.000
25	B	336	ASN	0	-0.047	-0.025	30.396	0.001	0.001	0.000	0.000	0.000	0.000
26	B	337	ASP	-1	-0.871	-0.930	31.425	-0.055	-0.055	0.000	0.000	0.000	0.000
27	B	338	TRP	0	0.010	0.007	29.505	0.002	0.002	0.000	0.000	0.000	0.000
28	B	339	ILE	0	-0.033	-0.002	26.911	0.001	0.001	0.000	0.000	0.000	0.000
29	B	340	ILE	0	-0.034	-0.005	30.469	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	341	ALA	0	-0.025	-0.002	27.358	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	342	PRO	0	-0.006	-0.004	22.422	0.006	0.006	0.000	0.000	0.000	0.000
32	B	343	SER	0	0.025	-0.007	24.428	0.007	0.007	0.000	0.000	0.000	0.000
33	B	344	GLY	0	0.047	-0.004	22.663	0.005	0.005	0.000	0.000	0.000	0.000
34	B	345	TYR	0	-0.035	-0.022	17.580	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	346	HIS	0	-0.010	-0.011	14.541	-0.015	-0.015	0.000	0.000	0.000	0.000
36	B	347	ALA	0	0.021	0.019	15.446	0.007	0.007	0.000	0.000	0.000	0.000
37	B	348	ASN	0	-0.009	-0.004	10.831	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	349	TYR	0	-0.011	-0.004	12.451	0.039	0.039	0.000	0.000	0.000	0.000
39	B	350	CYS	0	-0.014	-0.014	4.245	-0.097	-0.077	-0.002	-0.009	-0.009	0.000
40	B	351	GLU	-1	-0.923	-0.951	10.664	-0.058	-0.058	0.000	0.000	0.000	0.000
41	B	352	GLY	0	0.048	0.000	10.830	-0.037	-0.037	0.000	0.000	0.000	0.000
42	B	353	GLU	-1	-0.947	-0.955	12.216	0.231	0.231	0.000	0.000	0.000	0.000
43	B	354	CYS	0	-0.113	-0.057	5.729	-0.385	-0.385	0.000	0.000	0.000	0.000
44	B	355	PRO	0	0.029	0.017	13.297	-0.068	-0.068	0.000	0.000	0.000	0.000
45	B	356	SER	0	0.021	0.016	16.127	0.012	0.012	0.000	0.000	0.000	0.000
46	B	387	LEU	0	-0.012	-0.009	18.612	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	388	LYS	1	0.921	0.950	18.520	-0.232	-0.232	0.000	0.000	0.000	0.000
48	B	389	SER	0	0.007	0.006	12.083	0.030	0.030	0.000	0.000	0.000	0.000
49	B	390	CYS	0	0.028	-0.012	13.922	-0.045	-0.045	0.000	0.000	0.000	0.000
50	B	392	VAL	0	0.019	0.013	10.455	-0.110	-0.110	0.000	0.000	0.000	0.000
51	B	393	PRO	0	0.037	-0.009	8.450	0.144	0.144	0.000	0.000	0.000	0.000
52	B	394	THR	0	-0.055	-0.030	5.201	-0.120	-0.120	0.000	0.000	0.000	0.000
53	B	395	LYS	1	0.940	0.987	7.365	0.275	0.275	0.000	0.000	0.000	0.000
54	B	396	LEU	0	0.014	0.003	8.817	-0.089	-0.089	0.000	0.000	0.000	0.000
55	B	397	ARG	1	0.955	0.975	12.010	0.264	0.264	0.000	0.000	0.000	0.000
56	B	398	PRO	0	-0.020	-0.015	14.155	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	399	MET	0	-0.034	-0.004	17.823	-0.024	-0.024	0.000	0.000	0.000	0.000
58	B	400	SER	0	-0.023	0.007	19.955	0.014	0.014	0.000	0.000	0.000	0.000
59	B	401	MET	0	-0.026	-0.014	23.654	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	402	LEU	0	-0.027	-0.029	26.050	0.007	0.007	0.000	0.000	0.000	0.000
61	B	403	TYR	0	-0.032	-0.017	29.297	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	404	TYR	0	0.014	-0.002	31.740	0.004	0.004	0.000	0.000	0.000	0.000
63	B	405	ASP	-1	-0.980	-0.992	34.760	-0.023	-0.023	0.000	0.000	0.000	0.000
64	B	406	ASP	-1	-0.837	-0.909	36.173	-0.021	-0.021	0.000	0.000	0.000	0.000
65	B	407	GLY	0	-0.048	-0.029	39.348	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	408	GLN	0	-0.041	-0.027	41.946	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	409	ASN	0	-0.017	-0.001	38.508	0.001	0.001	0.000	0.000	0.000	0.000
68	B	410	ILE	0	0.012	0.006	34.390	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	411	ILE	0	-0.012	0.000	31.290	0.003	0.003	0.000	0.000	0.000	0.000
70	B	412	LYS	1	0.952	0.981	26.968	0.051	0.051	0.000	0.000	0.000	0.000
71	B	413	LYS	1	0.939	0.971	27.382	0.022	0.022	0.000	0.000	0.000	0.000
72	B	414	ASP	-1	-0.869	-0.955	23.891	-0.058	-0.058	0.000	0.000	0.000	0.000
73	B	415	ILE	0	-0.039	-0.008	21.423	0.011	0.011	0.000	0.000	0.000	0.000
74	B	416	GLN	0	0.032	0.007	19.550	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	417	ASN	0	-0.007	-0.027	15.700	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	418	MET	0	0.028	0.027	16.648	0.004	0.004	0.000	0.000	0.000	0.000
77	B	419	ILE	0	-0.013	0.002	12.548	-0.016	-0.016	0.000	0.000	0.000	0.000
78	B	420	VAL	0	0.023	0.013	8.995	0.030	0.030	0.000	0.000	0.000	0.000
79	B	421	GLU	-1	-0.954	-0.985	7.029	-0.533	-0.533	0.000	0.000	0.000	0.000
80	B	422	GLU	-1	-0.932	-0.973	3.303	-1.937	-0.807	0.114	-0.615	-0.629	-0.004
81	B	424	GLY	0	0.030	0.034	3.593	0.293	0.669	0.010	-0.180	-0.207	-0.001
82	B	426	SER	0	0.033	0.027	9.270	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:311:GLY)