FMO DATABASE

FMODB ID: YY2Z2

Calculation Name: 1HBX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HBX

Chain ID: A

ChEMBL ID:

UniProt ID: P28324

Base Structure: X-ray

Registration Date: 2023-06-21

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-520776.128405
FMO2-HF: Nuclear repulsion	486116.418062
FMO2-HF: Total energy	-34659.710343
FMO2-MP2: Total energy	-34759.706109

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(A:137:GLY)

Summations of interaction energy for fragment #1(A:137: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.
-0.863	0.054	-0.007	-0.652	-0.257	0.004

Interaction energy analysis for fragmet #1(A:137:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.018

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	A	139	LYS	1	1.055	1.021	3.798	1.361	2.278	-0.007	-0.652	-0.257	0.004
4	A	140	THR	0	0.046	0.005	6.536	0.328	0.328	0.000	0.000	0.000	0.000
5	A	141	ARG	1	0.988	0.995	7.473	-1.049	-1.049	0.000	0.000	0.000	0.000
6	A	142	GLY	0	-0.008	0.021	8.428	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	143	ARG	1	0.950	0.971	10.532	-0.271	-0.271	0.000	0.000	0.000	0.000
8	A	144	VAL	0	0.019	0.007	12.178	0.069	0.069	0.000	0.000	0.000	0.000
9	A	145	LYS	1	0.959	0.988	14.486	-0.374	-0.374	0.000	0.000	0.000	0.000
10	A	146	ILE	0	-0.007	-0.007	17.349	0.023	0.023	0.000	0.000	0.000	0.000
11	A	147	LYS	1	0.863	0.910	20.276	-0.218	-0.218	0.000	0.000	0.000	0.000
12	A	148	MET	0	-0.054	-0.016	23.467	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	149	GLU	-1	-0.762	-0.866	26.481	0.185	0.185	0.000	0.000	0.000	0.000
14	A	150	PHE	0	0.039	0.018	27.502	0.010	0.010	0.000	0.000	0.000	0.000
15	A	151	ILE	0	-0.036	-0.020	23.854	0.014	0.014	0.000	0.000	0.000	0.000
16	A	152	ASP	-1	-0.779	-0.890	27.163	0.146	0.146	0.000	0.000	0.000	0.000
17	A	153	ASN	0	-0.043	-0.035	22.554	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	154	LYS	1	1.011	0.997	25.772	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	155	LEU	0	0.069	0.057	22.468	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	156	ARG	1	0.991	0.985	19.391	-0.287	-0.287	0.000	0.000	0.000	0.000
21	A	157	ARG	1	0.836	0.911	23.155	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	158	TYR	0	0.090	0.044	26.430	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	159	THR	0	-0.020	-0.015	21.415	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	160	THR	0	-0.062	-0.036	23.312	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	161	PHE	0	0.031	0.017	24.564	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	162	SER	0	0.020	0.009	26.328	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	163	LYS	1	0.913	0.957	19.720	-0.175	-0.175	0.000	0.000	0.000	0.000
28	A	164	ARG	1	0.951	0.967	23.671	-0.182	-0.182	0.000	0.000	0.000	0.000
29	A	165	LYS	1	0.933	1.002	26.939	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	166	THR	0	-0.064	-0.051	27.269	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	167	GLY	0	0.014	0.006	27.541	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	168	ILE	0	-0.013	0.012	28.440	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	169	MET	0	0.066	0.039	31.187	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	170	LYS	1	0.882	0.934	28.197	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	171	LYS	1	0.835	0.887	28.044	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	172	ALA	0	-0.002	0.009	32.669	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	173	TYR	0	0.038	0.034	34.734	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	174	GLU	-1	-0.758	-0.864	30.778	0.053	0.053	0.000	0.000	0.000	0.000
39	A	175	LEU	0	0.040	0.038	35.460	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	176	SER	0	0.013	0.004	37.262	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	177	THR	0	-0.091	-0.041	38.038	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	178	LEU	0	-0.043	-0.025	35.244	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	179	THR	0	-0.054	-0.038	39.077	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	180	GLY	0	0.044	0.036	41.646	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	181	THR	0	-0.046	-0.027	42.080	0.000	0.000	0.000	0.000	0.000	0.000
46	A	182	GLN	0	-0.027	-0.034	43.859	0.000	0.000	0.000	0.000	0.000	0.000
47	A	183	VAL	0	0.051	0.008	39.025	0.002	0.002	0.000	0.000	0.000	0.000
48	A	184	LEU	0	0.004	0.004	42.151	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	185	LEU	0	-0.036	-0.017	34.985	0.004	0.004	0.000	0.000	0.000	0.000
50	A	186	LEU	0	0.031	0.005	39.022	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	187	VAL	0	-0.060	-0.029	33.799	0.005	0.005	0.000	0.000	0.000	0.000
52	A	188	ALA	0	0.092	0.045	37.230	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	189	SER	0	-0.069	-0.017	34.742	0.005	0.005	0.000	0.000	0.000	0.000
54	A	190	GLU	-1	-0.776	-0.874	32.798	0.104	0.104	0.000	0.000	0.000	0.000
55	A	191	THR	0	-0.087	-0.067	34.549	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	192	GLY	0	0.053	0.026	37.442	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	193	HIS	0	0.011	0.016	37.951	0.000	0.000	0.000	0.000	0.000	0.000
58	A	194	VAL	0	0.053	0.013	39.326	0.004	0.004	0.000	0.000	0.000	0.000
59	A	195	TYR	0	0.003	0.000	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	196	THR	0	-0.016	-0.013	38.208	0.002	0.002	0.000	0.000	0.000	0.000
61	A	197	PHE	0	0.033	0.010	38.117	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	198	ALA	0	0.020	0.009	40.139	0.002	0.002	0.000	0.000	0.000	0.000
63	A	199	THR	0	0.038	0.052	42.764	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	200	ARG	1	1.040	1.005	44.878	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	201	LYS	1	0.922	0.950	48.375	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	202	LEU	0	0.024	0.016	45.448	0.000	0.000	0.000	0.000	0.000	0.000
67	A	203	GLN	0	0.019	0.030	45.715	0.002	0.002	0.000	0.000	0.000	0.000
68	A	204	PRO	0	0.010	-0.006	48.446	0.001	0.001	0.000	0.000	0.000	0.000
69	A	205	MET	0	0.001	0.008	47.539	0.000	0.000	0.000	0.000	0.000	0.000
70	A	206	ILE	0	-0.007	-0.015	44.693	0.001	0.001	0.000	0.000	0.000	0.000
71	A	207	THR	0	-0.052	-0.019	48.113	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	208	SER	0	-0.014	-0.023	50.639	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	209	GLU	-1	-0.760	-0.872	53.088	0.027	0.027	0.000	0.000	0.000	0.000
74	A	210	THR	0	0.010	-0.003	55.084	0.001	0.001	0.000	0.000	0.000	0.000
75	A	211	GLY	0	0.024	0.025	51.713	0.001	0.001	0.000	0.000	0.000	0.000
76	A	212	LYS	1	0.846	0.912	49.661	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	213	ALA	0	0.014	0.022	50.717	0.002	0.002	0.000	0.000	0.000	0.000
78	A	214	LEU	0	0.035	0.018	50.446	0.001	0.001	0.000	0.000	0.000	0.000
79	A	215	ILE	0	0.003	-0.008	45.580	0.002	0.002	0.000	0.000	0.000	0.000
80	A	216	GLN	0	-0.015	-0.006	47.399	0.004	0.004	0.000	0.000	0.000	0.000
81	A	217	THR	0	0.020	0.020	49.017	0.001	0.001	0.000	0.000	0.000	0.000
82	A	218	CYS	0	-0.061	-0.040	46.745	0.001	0.001	0.000	0.000	0.000	0.000
83	A	219	LEU	0	-0.054	-0.033	42.323	0.002	0.002	0.000	0.000	0.000	0.000
84	A	220	ASN	0	-0.072	-0.045	45.464	0.002	0.002	0.000	0.000	0.000	0.000
85	A	221	SER	0	-0.054	-0.004	47.704	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	222	PRO	0	-0.030	-0.014	47.124	0.002	0.002	0.000	0.000	0.000	0.000
87	A	223	ASP	-1	-0.966	-0.974	42.842	0.065	0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:137:GLY)