FMO DATABASE

FMODB ID: 727ZK

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	OptHSide
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	-511081.838996
FMO2-HF: Nuclear repulsion	475029.098953
FMO2-HF: Total energy	-36052.740043
FMO2-MP2: Total energy	-36147.943421

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.
-1.303	1.76	0.945	-1.794	-2.216	-0.008

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 : 0.025 / q_NPA : 0.008

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	-0.887	-0.955	3.798	-1.503	-0.265	-0.018	-0.576	-0.644	0.002
4	H	314	CYS	0	-0.078	-0.023	5.970	0.816	0.816	0.000	0.000	0.000	0.000
5	H	315	ASP	-1	-0.878	-0.937	9.927	-0.468	-0.468	0.000	0.000	0.000	0.000
6	H	316	GLY	0	-0.020	-0.018	12.797	0.042	0.042	0.000	0.000	0.000	0.000
7	H	317	LYS	1	0.920	0.970	15.838	0.156	0.156	0.000	0.000	0.000	0.000
8	H	318	VAL	0	0.024	0.014	10.501	0.000	0.000	0.000	0.000	0.000	0.000
9	H	319	ASN	0	-0.015	-0.021	13.426	-0.012	-0.012	0.000	0.000	0.000	0.000
10	H	320	ILE	0	0.020	0.027	8.689	0.042	0.042	0.000	0.000	0.000	0.000
11	H	321	CYS	0	-0.029	0.002	8.759	-0.070	-0.070	0.000	0.000	0.000	0.000
12	H	323	LYS	1	0.864	0.918	5.053	1.064	1.064	0.000	0.000	0.000	0.000
13	H	324	LYS	1	0.882	0.937	7.690	-0.287	-0.287	0.000	0.000	0.000	0.000
14	H	325	GLN	0	0.028	0.013	9.815	-0.035	-0.035	0.000	0.000	0.000	0.000
15	H	326	PHE	0	-0.019	-0.001	12.263	-0.015	-0.015	0.000	0.000	0.000	0.000
16	H	327	PHE	0	0.000	0.001	16.031	0.017	0.017	0.000	0.000	0.000	0.000
17	H	328	VAL	0	0.021	0.014	18.004	0.008	0.008	0.000	0.000	0.000	0.000
18	H	329	SER	0	-0.018	-0.041	21.251	-0.003	-0.003	0.000	0.000	0.000	0.000
19	H	330	PHE	0	0.038	0.000	23.155	0.006	0.006	0.000	0.000	0.000	0.000
20	H	331	LYS	1	0.939	0.963	26.848	0.071	0.071	0.000	0.000	0.000	0.000
21	H	332	ASP	-1	-0.873	-0.893	26.776	-0.072	-0.072	0.000	0.000	0.000	0.000
22	H	333	ILE	0	-0.045	-0.021	25.150	0.004	0.004	0.000	0.000	0.000	0.000
23	H	334	GLY	0	0.004	0.015	28.757	0.006	0.006	0.000	0.000	0.000	0.000
24	H	335	TRP	0	0.005	-0.013	25.556	0.004	0.004	0.000	0.000	0.000	0.000
25	H	336	ASN	0	-0.069	-0.035	30.172	0.000	0.000	0.000	0.000	0.000	0.000
26	H	337	ASP	-1	-0.874	-0.933	31.059	-0.025	-0.025	0.000	0.000	0.000	0.000
27	H	338	TRP	0	0.028	0.012	28.591	0.001	0.001	0.000	0.000	0.000	0.000
28	H	339	ILE	0	-0.040	0.002	26.486	0.001	0.001	0.000	0.000	0.000	0.000
29	H	340	ILE	0	-0.036	-0.005	30.082	-0.005	-0.005	0.000	0.000	0.000	0.000
30	H	341	ALA	0	-0.020	0.000	27.416	-0.008	-0.008	0.000	0.000	0.000	0.000
31	H	342	PRO	0	-0.008	-0.007	22.195	0.006	0.006	0.000	0.000	0.000	0.000
32	H	343	SER	0	0.052	0.000	24.477	0.004	0.004	0.000	0.000	0.000	0.000
33	H	344	GLY	0	-0.004	-0.015	22.329	0.004	0.004	0.000	0.000	0.000	0.000
34	H	345	TYR	0	-0.040	-0.021	16.523	-0.008	-0.008	0.000	0.000	0.000	0.000
35	H	346	HIS	0	0.001	-0.009	14.072	-0.019	-0.019	0.000	0.000	0.000	0.000
36	H	347	ALA	0	0.020	0.018	14.778	0.017	0.017	0.000	0.000	0.000	0.000
37	H	348	ASN	0	-0.009	0.006	9.699	-0.029	-0.029	0.000	0.000	0.000	0.000
38	H	349	TYR	0	-0.001	-0.009	11.816	0.051	0.051	0.000	0.000	0.000	0.000
39	H	350	CYS	0	-0.044	-0.002	4.261	-0.188	-0.157	-0.002	-0.007	-0.022	0.000
40	H	351	GLU	-1	-0.908	-0.947	10.549	0.189	0.189	0.000	0.000	0.000	0.000
41	H	352	GLY	0	0.026	-0.003	11.276	-0.039	-0.039	0.000	0.000	0.000	0.000
42	H	353	GLU	-1	-0.935	-0.957	12.219	0.281	0.281	0.000	0.000	0.000	0.000
43	H	354	CYS	0	-0.122	-0.050	6.470	-0.534	-0.534	0.000	0.000	0.000	0.000
44	H	355	PRO	0	0.022	0.011	14.039	-0.068	-0.068	0.000	0.000	0.000	0.000
45	H	356	SER	0	-0.006	0.011	16.386	0.061	0.061	0.000	0.000	0.000	0.000
46	H	389	SER	0	0.013	-0.009	13.899	0.023	0.023	0.000	0.000	0.000	0.000
47	H	390	CYS	0	-0.022	-0.030	14.206	-0.078	-0.078	0.000	0.000	0.000	0.000
48	H	392	VAL	0	0.027	0.020	11.019	-0.115	-0.115	0.000	0.000	0.000	0.000
49	H	393	PRO	0	0.030	-0.016	8.625	0.212	0.212	0.000	0.000	0.000	0.000
50	H	394	THR	0	-0.049	-0.027	5.816	-0.114	-0.114	0.000	0.000	0.000	0.000
51	H	395	LYS	1	0.813	0.909	6.551	0.218	0.218	0.000	0.000	0.000	0.000
52	H	396	LEU	0	0.009	-0.002	8.667	-0.051	-0.051	0.000	0.000	0.000	0.000
53	H	397	ARG	1	0.918	0.948	11.661	0.168	0.168	0.000	0.000	0.000	0.000
54	H	398	PRO	0	-0.030	-0.020	13.893	0.003	0.003	0.000	0.000	0.000	0.000
55	H	399	MET	0	-0.018	-0.002	17.634	-0.023	-0.023	0.000	0.000	0.000	0.000
56	H	400	SER	0	-0.025	0.007	19.767	0.010	0.010	0.000	0.000	0.000	0.000
57	H	401	MET	0	-0.052	-0.027	23.476	-0.007	-0.007	0.000	0.000	0.000	0.000
58	H	402	LEU	0	-0.014	-0.019	25.743	0.004	0.004	0.000	0.000	0.000	0.000
59	H	403	TYR	0	-0.055	-0.032	28.934	-0.002	-0.002	0.000	0.000	0.000	0.000
60	H	404	TYR	0	0.017	0.004	31.286	0.002	0.002	0.000	0.000	0.000	0.000
61	H	405	ASP	-1	-0.896	-0.948	33.908	0.005	0.005	0.000	0.000	0.000	0.000
62	H	406	ASP	-1	-0.845	-0.913	35.550	-0.001	-0.001	0.000	0.000	0.000	0.000
63	H	407	GLY	0	-0.039	-0.027	38.729	-0.003	-0.003	0.000	0.000	0.000	0.000
64	H	408	GLN	0	-0.062	-0.040	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
65	H	409	ASN	0	-0.003	0.009	38.111	-0.001	-0.001	0.000	0.000	0.000	0.000
66	H	410	ILE	0	0.015	0.005	33.967	-0.001	-0.001	0.000	0.000	0.000	0.000
67	H	411	ILE	0	-0.027	-0.009	30.686	0.002	0.002	0.000	0.000	0.000	0.000
68	H	412	LYS	1	0.843	0.915	26.626	0.021	0.021	0.000	0.000	0.000	0.000
69	H	413	LYS	1	0.916	0.956	26.804	-0.007	-0.007	0.000	0.000	0.000	0.000
70	H	414	ASP	-1	-0.811	-0.909	23.782	-0.027	-0.027	0.000	0.000	0.000	0.000
71	H	415	ILE	0	-0.016	-0.002	20.800	0.009	0.009	0.000	0.000	0.000	0.000
72	H	416	GLN	0	0.035	0.012	19.148	0.002	0.002	0.000	0.000	0.000	0.000
73	H	417	ASN	0	-0.012	-0.029	15.278	0.005	0.005	0.000	0.000	0.000	0.000
74	H	418	MET	0	0.021	0.031	16.171	0.004	0.004	0.000	0.000	0.000	0.000
75	H	419	ILE	0	0.019	0.016	11.906	-0.007	-0.007	0.000	0.000	0.000	0.000
76	H	420	VAL	0	0.016	0.013	8.359	0.030	0.030	0.000	0.000	0.000	0.000
77	H	421	GLU	-1	-0.858	-0.915	7.427	-0.351	-0.351	0.000	0.000	0.000	0.000
78	H	422	GLU	-1	-0.848	-0.933	2.811	-1.912	-0.135	0.966	-1.189	-1.555	-0.010
79	H	424	GLY	0	0.080	0.043	4.323	1.173	1.190	-0.001	-0.022	0.005	0.000
80	H	426	SER	0	0.025	0.015	9.709	0.044	0.044	0.000	0.000	0.000	0.000

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