FMO DATABASE

FMODB ID: 2JQ5R

Calculation Name: 5HLZ-H-Xray372

Preferred Name: Inhibin beta A chain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5HLZ

Chain ID: H

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	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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-512734.952955
FMO2-HF: Nuclear repulsion	476681.810534
FMO2-HF: Total energy	-36053.142421
FMO2-MP2: Total energy	-36148.411094

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(H:311:GLY)

Summations of interaction energy for fragment #1(H: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.
-6.255	-5.384	7.127	-3.525	-4.474	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.006

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	H	313	GLU	-1	-0.868	-0.937	3.855	-0.045	0.859	-0.008	-0.368	-0.528	0.001
4	H	314	CYS	0	-0.031	-0.020	6.241	0.380	0.380	0.000	0.000	0.000	0.000
5	H	315	ASP	-1	-0.780	-0.881	9.909	-0.192	-0.192	0.000	0.000	0.000	0.000
6	H	316	GLY	0	-0.014	0.002	12.459	0.017	0.017	0.000	0.000	0.000	0.000
7	H	317	LYS	1	0.774	0.876	14.605	0.194	0.194	0.000	0.000	0.000	0.000
8	H	318	VAL	0	-0.020	-0.013	10.648	-0.021	-0.021	0.000	0.000	0.000	0.000
9	H	319	ASN	0	0.003	-0.006	13.661	0.006	0.006	0.000	0.000	0.000	0.000
10	H	320	ILE	0	0.012	0.017	9.042	0.013	0.013	0.000	0.000	0.000	0.000
11	H	321	CYS	0	-0.027	0.017	8.998	0.139	0.139	0.000	0.000	0.000	0.000
12	H	323	LYS	1	0.875	0.921	4.029	-0.077	0.045	-0.001	-0.015	-0.106	0.000
13	H	324	LYS	1	0.888	0.943	7.665	-0.624	-0.624	0.000	0.000	0.000	0.000
14	H	325	GLN	0	0.025	0.004	8.523	0.136	0.136	0.000	0.000	0.000	0.000
15	H	326	PHE	0	-0.014	0.000	11.364	-0.054	-0.054	0.000	0.000	0.000	0.000
16	H	327	PHE	0	-0.006	-0.004	15.059	0.019	0.019	0.000	0.000	0.000	0.000
17	H	328	VAL	0	0.008	0.003	17.258	-0.001	-0.001	0.000	0.000	0.000	0.000
18	H	329	SER	0	-0.007	-0.030	20.482	0.003	0.003	0.000	0.000	0.000	0.000
19	H	330	PHE	0	0.037	0.004	22.260	0.004	0.004	0.000	0.000	0.000	0.000
20	H	331	LYS	1	0.923	0.968	25.921	0.002	0.002	0.000	0.000	0.000	0.000
21	H	332	ASP	-1	-0.851	-0.894	25.860	0.010	0.010	0.000	0.000	0.000	0.000
22	H	333	ILE	0	-0.033	-0.014	24.169	0.003	0.003	0.000	0.000	0.000	0.000
23	H	334	GLY	0	-0.018	0.006	27.712	0.003	0.003	0.000	0.000	0.000	0.000
24	H	335	TRP	0	0.019	-0.005	24.924	0.005	0.005	0.000	0.000	0.000	0.000
25	H	336	ASN	0	-0.065	-0.032	29.260	0.000	0.000	0.000	0.000	0.000	0.000
26	H	337	ASP	-1	-0.882	-0.936	30.300	0.029	0.029	0.000	0.000	0.000	0.000
27	H	338	TRP	0	0.017	0.011	28.013	0.000	0.000	0.000	0.000	0.000	0.000
28	H	339	ILE	0	-0.034	-0.017	25.638	0.001	0.001	0.000	0.000	0.000	0.000
29	H	340	ILE	0	-0.017	0.001	29.196	-0.004	-0.004	0.000	0.000	0.000	0.000
30	H	341	ALA	0	-0.027	-0.009	26.435	-0.007	-0.007	0.000	0.000	0.000	0.000
31	H	342	PRO	0	0.011	0.001	21.180	0.004	0.004	0.000	0.000	0.000	0.000
32	H	343	SER	0	0.010	-0.026	23.996	0.002	0.002	0.000	0.000	0.000	0.000
33	H	344	GLY	0	0.001	-0.002	21.637	-0.003	-0.003	0.000	0.000	0.000	0.000
34	H	345	TYR	0	-0.052	-0.029	16.058	-0.004	-0.004	0.000	0.000	0.000	0.000
35	H	346	HIS	0	0.019	0.001	13.145	-0.013	-0.013	0.000	0.000	0.000	0.000
36	H	347	ALA	0	0.033	0.032	14.050	0.039	0.039	0.000	0.000	0.000	0.000
37	H	348	ASN	0	-0.053	-0.042	8.832	-0.054	-0.054	0.000	0.000	0.000	0.000
38	H	349	TYR	0	-0.023	-0.007	11.259	0.035	0.035	0.000	0.000	0.000	0.000
39	H	350	CYS	0	-0.089	-0.035	4.228	-1.320	-1.217	-0.002	-0.034	-0.067	0.000
40	H	351	GLU	-1	-0.898	-0.946	10.753	0.288	0.288	0.000	0.000	0.000	0.000
41	H	352	GLY	0	0.039	0.015	12.275	-0.043	-0.043	0.000	0.000	0.000	0.000
42	H	353	GLU	-1	-0.940	-0.956	13.198	0.348	0.348	0.000	0.000	0.000	0.000
43	H	354	CYS	0	-0.085	-0.045	6.797	-0.482	-0.482	0.000	0.000	0.000	0.000
44	H	355	PRO	0	0.020	0.015	14.093	-0.049	-0.049	0.000	0.000	0.000	0.000
45	H	356	SER	0	-0.002	0.009	16.121	0.030	0.030	0.000	0.000	0.000	0.000
46	H	389	SER	0	0.001	-0.014	14.195	0.025	0.025	0.000	0.000	0.000	0.000
47	H	390	CYS	0	-0.054	-0.033	13.923	-0.076	-0.076	0.000	0.000	0.000	0.000
48	H	392	VAL	0	0.042	0.033	11.226	-0.032	-0.032	0.000	0.000	0.000	0.000
49	H	393	PRO	0	0.025	-0.011	8.876	0.373	0.373	0.000	0.000	0.000	0.000
50	H	394	THR	0	-0.013	-0.006	5.041	-0.195	-0.195	0.000	0.000	0.000	0.000
51	H	395	LYS	1	0.806	0.898	5.481	-0.015	-0.015	0.000	0.000	0.000	0.000
52	H	396	LEU	0	0.017	0.009	7.973	0.087	0.087	0.000	0.000	0.000	0.000
53	H	397	ARG	1	0.910	0.942	10.815	-0.124	-0.124	0.000	0.000	0.000	0.000
54	H	398	PRO	0	-0.020	-0.020	13.353	0.012	0.012	0.000	0.000	0.000	0.000
55	H	399	MET	0	-0.023	0.003	16.594	-0.007	-0.007	0.000	0.000	0.000	0.000
56	H	400	SER	0	-0.020	0.007	18.973	0.001	0.001	0.000	0.000	0.000	0.000
57	H	401	MET	0	-0.038	-0.029	22.558	0.001	0.001	0.000	0.000	0.000	0.000
58	H	402	LEU	0	-0.001	-0.010	24.969	-0.001	-0.001	0.000	0.000	0.000	0.000
59	H	403	TYR	0	-0.079	-0.054	28.534	0.002	0.002	0.000	0.000	0.000	0.000
60	H	404	TYR	0	0.022	0.015	30.806	-0.002	-0.002	0.000	0.000	0.000	0.000
61	H	405	ASP	-1	-0.876	-0.920	33.118	0.055	0.055	0.000	0.000	0.000	0.000
62	H	406	ASP	-1	-0.806	-0.912	34.659	0.032	0.032	0.000	0.000	0.000	0.000
63	H	407	GLY	0	-0.039	-0.010	38.093	-0.001	-0.001	0.000	0.000	0.000	0.000
64	H	408	GLN	0	-0.082	-0.051	40.369	-0.003	-0.003	0.000	0.000	0.000	0.000
65	H	409	ASN	0	-0.022	0.006	37.557	-0.003	-0.003	0.000	0.000	0.000	0.000
66	H	410	ILE	0	0.014	0.007	33.776	0.002	0.002	0.000	0.000	0.000	0.000
67	H	411	ILE	0	-0.021	-0.011	30.494	0.000	0.000	0.000	0.000	0.000	0.000
68	H	412	LYS	1	0.812	0.900	25.708	-0.035	-0.035	0.000	0.000	0.000	0.000
69	H	413	LYS	1	0.895	0.935	26.452	-0.062	-0.062	0.000	0.000	0.000	0.000
70	H	414	ASP	-1	-0.790	-0.888	23.419	0.040	0.040	0.000	0.000	0.000	0.000
71	H	415	ILE	0	-0.007	0.008	20.550	0.003	0.003	0.000	0.000	0.000	0.000
72	H	416	GLN	0	0.041	0.001	18.747	0.017	0.017	0.000	0.000	0.000	0.000
73	H	417	ASN	0	-0.022	-0.030	14.991	0.006	0.006	0.000	0.000	0.000	0.000
74	H	418	MET	0	0.026	0.039	15.409	0.027	0.027	0.000	0.000	0.000	0.000
75	H	419	ILE	0	0.012	0.016	11.263	-0.006	-0.006	0.000	0.000	0.000	0.000
76	H	420	VAL	0	0.025	0.021	7.793	0.009	0.009	0.000	0.000	0.000	0.000
77	H	421	GLU	-1	-0.851	-0.909	6.435	-0.132	-0.132	0.000	0.000	0.000	0.000
78	H	422	GLU	-1	-0.825	-0.926	1.983	-7.792	-8.063	7.139	-3.097	-3.772	-0.039
79	H	424	GLY	0	0.066	0.031	4.627	2.798	2.811	-0.001	-0.011	-0.001	0.000
80	H	426	SER	0	0.033	0.012	9.825	0.024	0.024	0.000	0.000	0.000	0.000

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