FMO DATABASE

FMODB ID: K95Z3

Calculation Name: 5HLZ-D-Xray372

Preferred Name: Inhibin beta A chain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5HLZ

Chain ID: D

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-498228.415736
FMO2-HF: Nuclear repulsion	462818.983034
FMO2-HF: Total energy	-35409.432702
FMO2-MP2: Total energy	-35502.753703

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(D:311:GLY)

Summations of interaction energy for fragment #1(D: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.
-2.026	1.028	0.923	-1.841	-2.137	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.005

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	D	313	GLU	-1	-0.885	-0.951	3.801	-1.626	-0.368	-0.018	-0.588	-0.652	0.002
4	D	314	CYS	0	-0.066	-0.006	5.836	0.826	0.826	0.000	0.000	0.000	0.000
5	D	315	ASP	-1	-0.867	-0.936	9.870	-0.444	-0.444	0.000	0.000	0.000	0.000
6	D	316	GLY	0	-0.026	-0.027	12.931	0.052	0.052	0.000	0.000	0.000	0.000
7	D	317	LYS	1	0.960	0.981	15.794	0.150	0.150	0.000	0.000	0.000	0.000
8	D	318	VAL	0	-0.009	0.009	10.346	0.069	0.069	0.000	0.000	0.000	0.000
9	D	319	ASN	0	-0.015	-0.019	13.566	0.004	0.004	0.000	0.000	0.000	0.000
10	D	320	ILE	0	-0.002	0.014	8.722	0.035	0.035	0.000	0.000	0.000	0.000
11	D	321	CYS	0	-0.053	-0.003	8.538	-0.109	-0.109	0.000	0.000	0.000	0.000
12	D	323	LYS	1	0.874	0.923	5.443	1.111	1.111	0.000	0.000	0.000	0.000
13	D	324	LYS	1	0.861	0.910	7.910	-0.208	-0.208	0.000	0.000	0.000	0.000
14	D	325	GLN	0	0.026	0.011	10.395	-0.052	-0.052	0.000	0.000	0.000	0.000
15	D	326	PHE	0	-0.016	0.001	12.696	-0.010	-0.010	0.000	0.000	0.000	0.000
16	D	327	PHE	0	-0.006	0.000	16.449	0.014	0.014	0.000	0.000	0.000	0.000
17	D	328	VAL	0	0.013	0.010	18.289	0.011	0.011	0.000	0.000	0.000	0.000
18	D	329	SER	0	-0.008	-0.036	21.522	-0.005	-0.005	0.000	0.000	0.000	0.000
19	D	330	PHE	0	0.034	-0.001	23.409	0.007	0.007	0.000	0.000	0.000	0.000
20	D	331	LYS	1	0.943	0.968	27.161	0.085	0.085	0.000	0.000	0.000	0.000
21	D	332	ASP	-1	-0.880	-0.898	27.110	-0.082	-0.082	0.000	0.000	0.000	0.000
22	D	333	ILE	0	-0.041	-0.020	25.416	0.004	0.004	0.000	0.000	0.000	0.000
23	D	334	GLY	0	0.001	0.015	29.043	0.006	0.006	0.000	0.000	0.000	0.000
24	D	335	TRP	0	0.004	-0.015	25.683	0.004	0.004	0.000	0.000	0.000	0.000
25	D	336	ASN	0	-0.068	-0.034	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	337	ASP	-1	-0.873	-0.932	31.319	-0.035	-0.035	0.000	0.000	0.000	0.000
27	D	338	TRP	0	0.025	0.010	28.791	0.001	0.001	0.000	0.000	0.000	0.000
28	D	339	ILE	0	-0.040	0.004	26.750	0.001	0.001	0.000	0.000	0.000	0.000
29	D	340	ILE	0	-0.031	-0.007	30.346	-0.005	-0.005	0.000	0.000	0.000	0.000
30	D	341	ALA	0	-0.021	-0.001	27.474	-0.008	-0.008	0.000	0.000	0.000	0.000
31	D	342	PRO	0	-0.015	-0.007	22.364	0.006	0.006	0.000	0.000	0.000	0.000
32	D	343	SER	0	0.049	0.000	24.352	0.005	0.005	0.000	0.000	0.000	0.000
33	D	344	GLY	0	0.006	-0.009	22.539	0.005	0.005	0.000	0.000	0.000	0.000
34	D	345	TYR	0	-0.037	-0.021	16.716	-0.008	-0.008	0.000	0.000	0.000	0.000
35	D	346	HIS	0	-0.002	-0.010	14.328	-0.020	-0.020	0.000	0.000	0.000	0.000
36	D	347	ALA	0	0.019	0.019	14.915	0.012	0.012	0.000	0.000	0.000	0.000
37	D	348	ASN	0	-0.012	0.008	9.961	-0.013	-0.013	0.000	0.000	0.000	0.000
38	D	349	TYR	0	-0.058	-0.053	11.984	0.039	0.039	0.000	0.000	0.000	0.000
39	D	350	CYS	0	-0.055	-0.002	4.183	-0.118	-0.084	-0.002	-0.011	-0.021	0.000
40	D	351	GLU	-1	-0.792	-0.869	10.461	0.050	0.050	0.000	0.000	0.000	0.000
41	D	352	GLY	0	0.042	0.007	11.151	0.020	0.020	0.000	0.000	0.000	0.000
42	D	353	GLU	-1	-0.964	-0.969	12.983	0.287	0.287	0.000	0.000	0.000	0.000
43	D	354	CYS	0	-0.088	-0.020	5.915	-0.627	-0.627	0.000	0.000	0.000	0.000
44	D	389	SER	0	0.002	-0.019	13.507	0.022	0.022	0.000	0.000	0.000	0.000
45	D	390	CYS	0	-0.030	-0.038	13.853	-0.078	-0.078	0.000	0.000	0.000	0.000
46	D	392	VAL	0	0.028	0.018	10.661	-0.124	-0.124	0.000	0.000	0.000	0.000
47	D	393	PRO	0	0.043	-0.008	8.485	0.198	0.198	0.000	0.000	0.000	0.000
48	D	394	THR	0	-0.049	-0.029	5.360	-0.111	-0.111	0.000	0.000	0.000	0.000
49	D	395	LYS	1	0.806	0.897	6.493	0.396	0.396	0.000	0.000	0.000	0.000
50	D	396	LEU	0	0.007	0.000	8.439	-0.070	-0.070	0.000	0.000	0.000	0.000
51	D	397	ARG	1	0.911	0.942	11.605	0.232	0.232	0.000	0.000	0.000	0.000
52	D	398	PRO	0	-0.025	-0.018	13.932	0.004	0.004	0.000	0.000	0.000	0.000
53	D	399	MET	0	-0.027	-0.002	17.731	-0.026	-0.026	0.000	0.000	0.000	0.000
54	D	400	SER	0	-0.028	-0.028	19.855	0.011	0.011	0.000	0.000	0.000	0.000
55	D	401	MET	0	-0.059	-0.028	23.571	-0.008	-0.008	0.000	0.000	0.000	0.000
56	D	402	LEU	0	-0.024	-0.024	25.885	0.005	0.005	0.000	0.000	0.000	0.000
57	D	403	TYR	0	-0.055	-0.031	29.052	-0.003	-0.003	0.000	0.000	0.000	0.000
58	D	404	TYR	0	0.020	0.002	31.521	0.003	0.003	0.000	0.000	0.000	0.000
59	D	405	ASP	-1	-0.894	-0.948	34.036	-0.005	-0.005	0.000	0.000	0.000	0.000
60	D	406	ASP	-1	-0.850	-0.917	35.711	-0.008	-0.008	0.000	0.000	0.000	0.000
61	D	407	GLY	0	-0.037	-0.025	38.981	-0.003	-0.003	0.000	0.000	0.000	0.000
62	D	408	GLN	0	-0.058	-0.040	41.596	-0.001	-0.001	0.000	0.000	0.000	0.000
63	D	409	ASN	0	-0.006	0.012	38.284	0.000	0.000	0.000	0.000	0.000	0.000
64	D	410	ILE	0	0.009	0.003	34.132	-0.001	-0.001	0.000	0.000	0.000	0.000
65	D	411	ILE	0	-0.021	-0.003	30.688	0.003	0.003	0.000	0.000	0.000	0.000
66	D	412	LYS	1	0.861	0.924	26.629	0.036	0.036	0.000	0.000	0.000	0.000
67	D	413	LYS	1	0.913	0.952	26.786	0.006	0.006	0.000	0.000	0.000	0.000
68	D	414	ASP	-1	-0.809	-0.881	23.694	-0.046	-0.046	0.000	0.000	0.000	0.000
69	D	415	ILE	0	-0.006	0.007	20.577	0.011	0.011	0.000	0.000	0.000	0.000
70	D	416	GLN	0	0.031	0.006	19.104	-0.001	-0.001	0.000	0.000	0.000	0.000
71	D	417	ASN	0	-0.014	-0.030	15.216	0.004	0.004	0.000	0.000	0.000	0.000
72	D	418	MET	0	0.022	0.032	16.165	0.015	0.015	0.000	0.000	0.000	0.000
73	D	419	ILE	0	0.011	0.008	12.214	-0.006	-0.006	0.000	0.000	0.000	0.000
74	D	420	VAL	0	0.018	0.012	8.480	0.027	0.027	0.000	0.000	0.000	0.000
75	D	421	GLU	-1	-0.861	-0.913	7.575	-0.463	-0.463	0.000	0.000	0.000	0.000
76	D	422	GLU	-1	-0.844	-0.934	2.712	-2.409	-0.784	0.941	-1.147	-1.420	-0.010
77	D	424	GLY	0	0.076	0.046	3.893	0.825	0.962	0.002	-0.095	-0.044	0.000
78	D	426	SER	0	0.043	0.029	9.449	0.106	0.106	0.000	0.000	0.000	0.000

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