FMO DATABASE

FMODB ID: 6N2RZ

Calculation Name: 5HLZ-F-Xray372

Preferred Name: Inhibin beta A chain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5HLZ

Chain ID: F

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	-529348.068791
FMO2-HF: Nuclear repulsion	492514.501541
FMO2-HF: Total energy	-36833.56725
FMO2-MP2: Total energy	-36931.193874

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(F:311:GLY)

Summations of interaction energy for fragment #1(F: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.
-5.209	-1.411	0.434	-2.233	-2	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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	F	313	GLU	-1	-0.947	-0.988	3.801	-1.612	-0.486	-0.013	-0.495	-0.618	0.002
4	F	314	CYS	0	-0.068	-0.021	5.693	0.625	0.625	0.000	0.000	0.000	0.000
5	F	315	ASP	-1	-0.833	-0.915	10.071	-0.621	-0.621	0.000	0.000	0.000	0.000
6	F	316	GLY	0	-0.035	-0.025	12.886	0.072	0.072	0.000	0.000	0.000	0.000
7	F	317	LYS	1	0.912	0.964	15.967	0.176	0.176	0.000	0.000	0.000	0.000
8	F	318	VAL	0	0.021	0.014	10.447	0.005	0.005	0.000	0.000	0.000	0.000
9	F	319	ASN	0	-0.003	-0.012	13.192	0.005	0.005	0.000	0.000	0.000	0.000
10	F	320	ILE	0	0.000	0.018	8.469	0.064	0.064	0.000	0.000	0.000	0.000
11	F	321	CYS	0	-0.054	-0.006	7.821	-0.135	-0.135	0.000	0.000	0.000	0.000
12	F	323	LYS	1	0.896	0.943	5.314	1.678	1.678	0.000	0.000	0.000	0.000
13	F	324	LYS	1	0.889	0.953	7.919	-0.021	-0.021	0.000	0.000	0.000	0.000
14	F	325	GLN	0	0.006	-0.008	9.210	-0.154	-0.154	0.000	0.000	0.000	0.000
15	F	326	PHE	0	-0.007	0.011	12.471	0.005	0.005	0.000	0.000	0.000	0.000
16	F	327	PHE	0	-0.006	0.002	16.217	0.014	0.014	0.000	0.000	0.000	0.000
17	F	328	VAL	0	0.020	0.013	17.999	0.016	0.016	0.000	0.000	0.000	0.000
18	F	329	SER	0	0.024	0.011	21.321	0.002	0.002	0.000	0.000	0.000	0.000
19	F	330	PHE	0	0.063	0.015	23.240	0.007	0.007	0.000	0.000	0.000	0.000
20	F	331	LYS	1	0.915	0.950	26.848	0.116	0.116	0.000	0.000	0.000	0.000
21	F	332	ASP	-1	-0.912	-0.941	26.788	-0.128	-0.128	0.000	0.000	0.000	0.000
22	F	333	ILE	0	-0.058	-0.029	25.403	0.004	0.004	0.000	0.000	0.000	0.000
23	F	334	GLY	0	-0.004	0.010	28.885	0.008	0.008	0.000	0.000	0.000	0.000
24	F	335	TRP	0	-0.005	-0.016	26.149	0.004	0.004	0.000	0.000	0.000	0.000
25	F	336	ASN	0	-0.043	-0.024	29.978	0.000	0.000	0.000	0.000	0.000	0.000
26	F	337	ASP	-1	-0.871	-0.928	31.006	-0.065	-0.065	0.000	0.000	0.000	0.000
27	F	338	TRP	0	0.013	0.006	28.902	0.002	0.002	0.000	0.000	0.000	0.000
28	F	339	ILE	0	-0.034	0.001	26.430	0.001	0.001	0.000	0.000	0.000	0.000
29	F	340	ILE	0	-0.031	-0.004	30.027	-0.005	-0.005	0.000	0.000	0.000	0.000
30	F	341	ALA	0	-0.026	-0.003	27.042	-0.008	-0.008	0.000	0.000	0.000	0.000
31	F	342	PRO	0	-0.007	-0.005	22.000	0.006	0.006	0.000	0.000	0.000	0.000
32	F	343	SER	0	0.023	-0.008	24.097	0.008	0.008	0.000	0.000	0.000	0.000
33	F	344	GLY	0	0.048	0.002	22.168	0.006	0.006	0.000	0.000	0.000	0.000
34	F	345	TYR	0	-0.026	-0.016	17.091	-0.009	-0.009	0.000	0.000	0.000	0.000
35	F	346	HIS	0	-0.006	-0.011	13.981	-0.017	-0.017	0.000	0.000	0.000	0.000
36	F	347	ALA	0	0.030	0.024	14.801	0.006	0.006	0.000	0.000	0.000	0.000
37	F	348	ASN	0	-0.004	0.006	10.149	-0.009	-0.009	0.000	0.000	0.000	0.000
38	F	349	TYR	0	0.005	-0.002	12.110	0.057	0.057	0.000	0.000	0.000	0.000
39	F	350	CYS	0	-0.062	-0.009	4.222	-0.091	-0.056	-0.002	-0.016	-0.018	0.000
40	F	351	GLU	-1	-0.877	-0.931	10.291	0.048	0.048	0.000	0.000	0.000	0.000
41	F	352	GLY	0	0.041	-0.010	10.754	-0.061	-0.061	0.000	0.000	0.000	0.000
42	F	353	GLU	-1	-0.938	-0.950	11.782	0.205	0.205	0.000	0.000	0.000	0.000
43	F	354	CYS	0	-0.154	-0.066	5.251	-0.446	-0.450	-0.002	0.000	0.006	0.000
44	F	355	PRO	0	0.028	0.016	13.207	-0.060	-0.060	0.000	0.000	0.000	0.000
45	F	356	SER	0	-0.012	0.004	16.044	0.031	0.031	0.000	0.000	0.000	0.000
46	F	387	LEU	0	-0.001	-0.011	18.118	-0.009	-0.009	0.000	0.000	0.000	0.000
47	F	388	LYS	1	0.970	0.978	17.103	-0.265	-0.265	0.000	0.000	0.000	0.000
48	F	389	SER	0	0.003	0.022	11.396	0.019	0.019	0.000	0.000	0.000	0.000
49	F	390	CYS	0	-0.006	-0.033	13.496	-0.054	-0.054	0.000	0.000	0.000	0.000
50	F	392	VAL	0	0.026	0.015	10.220	-0.117	-0.117	0.000	0.000	0.000	0.000
51	F	393	PRO	0	0.055	-0.018	8.423	0.168	0.168	0.000	0.000	0.000	0.000
52	F	394	THR	0	-0.021	-0.003	5.877	0.159	0.159	0.000	0.000	0.000	0.000
53	F	395	LYS	1	0.898	0.966	7.068	0.473	0.473	0.000	0.000	0.000	0.000
54	F	396	LEU	0	0.013	0.008	8.762	-0.097	-0.097	0.000	0.000	0.000	0.000
55	F	397	ARG	1	0.956	0.980	11.807	0.327	0.327	0.000	0.000	0.000	0.000
56	F	398	PRO	0	-0.017	-0.016	13.818	0.001	0.001	0.000	0.000	0.000	0.000
57	F	399	MET	0	-0.042	-0.008	17.463	-0.029	-0.029	0.000	0.000	0.000	0.000
58	F	400	SER	0	-0.015	0.010	19.563	0.017	0.017	0.000	0.000	0.000	0.000
59	F	401	MET	0	-0.027	-0.011	23.283	-0.010	-0.010	0.000	0.000	0.000	0.000
60	F	402	LEU	0	-0.023	-0.027	25.631	0.008	0.008	0.000	0.000	0.000	0.000
61	F	403	TYR	0	-0.035	-0.020	28.814	-0.004	-0.004	0.000	0.000	0.000	0.000
62	F	404	TYR	0	0.004	-0.007	31.230	0.004	0.004	0.000	0.000	0.000	0.000
63	F	405	ASP	-1	-0.973	-0.992	34.195	-0.030	-0.030	0.000	0.000	0.000	0.000
64	F	406	ASP	-1	-0.841	-0.909	35.628	-0.026	-0.026	0.000	0.000	0.000	0.000
65	F	407	GLY	0	-0.047	-0.028	38.789	-0.004	-0.004	0.000	0.000	0.000	0.000
66	F	408	GLN	0	-0.043	-0.028	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
67	F	409	ASN	0	-0.011	0.002	38.009	0.001	0.001	0.000	0.000	0.000	0.000
68	F	410	ILE	0	0.007	0.006	33.956	-0.003	-0.003	0.000	0.000	0.000	0.000
69	F	411	ILE	0	-0.009	0.003	30.796	0.003	0.003	0.000	0.000	0.000	0.000
70	F	412	LYS	1	0.953	0.981	26.609	0.064	0.064	0.000	0.000	0.000	0.000
71	F	413	LYS	1	0.938	0.971	26.841	0.032	0.032	0.000	0.000	0.000	0.000
72	F	414	ASP	-1	-0.869	-0.955	23.486	-0.074	-0.074	0.000	0.000	0.000	0.000
73	F	415	ILE	0	-0.037	-0.008	20.854	0.014	0.014	0.000	0.000	0.000	0.000
74	F	416	GLN	0	0.031	0.008	19.153	-0.009	-0.009	0.000	0.000	0.000	0.000
75	F	417	ASN	0	-0.007	-0.031	15.405	-0.003	-0.003	0.000	0.000	0.000	0.000
76	F	418	MET	0	0.009	0.033	16.373	0.009	0.009	0.000	0.000	0.000	0.000
77	F	419	ILE	0	-0.005	-0.007	12.091	-0.018	-0.018	0.000	0.000	0.000	0.000
78	F	420	VAL	0	0.028	0.009	8.762	0.029	0.029	0.000	0.000	0.000	0.000
79	F	421	GLU	-1	-0.947	-0.979	6.881	-0.673	-0.673	0.000	0.000	0.000	0.000
80	F	422	GLU	-1	-0.915	-0.974	2.922	-4.952	-2.771	0.431	-1.446	-1.166	-0.013
81	F	424	GLY	0	0.085	0.040	3.515	-0.045	0.415	0.020	-0.276	-0.204	-0.002
82	F	426	SER	0	0.043	0.014	8.745	0.157	0.157	0.000	0.000	0.000	0.000

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