FMO DATABASE

FMODB ID: K9343

Calculation Name: 3Q9P-A-Xray372

Preferred Name: Heat shock protein beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q9P

Chain ID: A

ChEMBL ID: CHEMBL5976

UniProt ID: P04792

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	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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-428608.544791
FMO2-HF: Nuclear repulsion	399221.527161
FMO2-HF: Total energy	-29387.01763
FMO2-MP2: Total energy	-29472.802311

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:89:SER)

Summations of interaction energy for fragment #1(A:89:SER)

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.
8.586	-1.437	0.601	10.172	-0.749	0.001

Interaction energy analysis for fragmet #1(A:89:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.032

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

Sort

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	91	THR	0	-0.029	-0.003	2.640	8.180	-1.931	0.602	10.174	-0.665	0.001
4	A	92	ALA	0	0.004	0.012	5.741	0.540	0.628	-0.001	-0.002	-0.084	0.000
5	A	93	ASP	-1	-0.900	-0.945	8.489	-0.570	-0.570	0.000	0.000	0.000	0.000
6	A	94	ARG	1	0.941	0.941	10.763	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	95	TRP	0	0.036	0.024	14.456	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	96	ARG	1	0.861	0.912	17.537	0.008	0.008	0.000	0.000	0.000	0.000
9	A	97	VAL	0	-0.041	0.003	20.453	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	98	SER	0	-0.010	-0.013	24.086	0.012	0.012	0.000	0.000	0.000	0.000
11	A	99	LEU	0	-0.022	-0.024	27.180	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	100	ASP	-1	-0.880	-0.929	30.885	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	101	VAL	0	-0.024	-0.024	33.966	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	102	ASN	0	0.050	0.023	36.143	0.003	0.003	0.000	0.000	0.000	0.000
15	A	103	HIS	0	-0.012	-0.004	38.670	0.000	0.000	0.000	0.000	0.000	0.000
16	A	104	PHE	0	-0.073	-0.043	39.330	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	105	ALA	0	0.028	0.034	40.382	0.001	0.001	0.000	0.000	0.000	0.000
18	A	106	PRO	0	-0.073	-0.034	37.341	0.000	0.000	0.000	0.000	0.000	0.000
19	A	107	ASP	-1	-0.889	-0.927	40.504	0.003	0.003	0.000	0.000	0.000	0.000
20	A	108	GLU	-1	-0.951	-0.976	39.108	0.003	0.003	0.000	0.000	0.000	0.000
21	A	109	LEU	0	-0.003	-0.020	33.814	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	110	THR	0	-0.051	-0.020	33.965	0.003	0.003	0.000	0.000	0.000	0.000
23	A	111	VAL	0	0.019	-0.002	27.726	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	112	LYS	1	0.934	0.981	30.293	0.021	0.021	0.000	0.000	0.000	0.000
25	A	113	THR	0	0.034	0.016	24.290	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	114	LYS	1	0.929	0.958	27.722	0.024	0.024	0.000	0.000	0.000	0.000
27	A	115	ASP	-1	-0.890	-0.941	27.884	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	116	GLY	0	0.009	0.012	24.181	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	117	VAL	0	-0.035	-0.013	25.116	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	118	VAL	0	0.004	0.001	24.391	0.007	0.007	0.000	0.000	0.000	0.000
31	A	119	GLU	-1	-0.942	-0.995	27.457	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	120	ILE	0	-0.006	-0.003	28.373	0.005	0.005	0.000	0.000	0.000	0.000
33	A	121	THR	0	-0.009	-0.012	32.428	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	122	GLY	0	0.024	0.025	36.166	0.003	0.003	0.000	0.000	0.000	0.000
35	A	123	LYS	1	0.915	0.949	38.525	0.004	0.004	0.000	0.000	0.000	0.000
36	A	124	HIS	0	0.027	0.012	42.213	0.001	0.001	0.000	0.000	0.000	0.000
37	A	125	ALA	0	0.060	0.043	44.716	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	133	TYR	0	-0.020	-0.004	52.496	0.000	0.000	0.000	0.000	0.000	0.000
39	A	134	ILE	0	0.005	-0.014	50.167	0.001	0.001	0.000	0.000	0.000	0.000
40	A	135	SER	0	0.033	0.006	48.080	0.000	0.000	0.000	0.000	0.000	0.000
41	A	136	ARG	1	0.888	0.972	42.540	0.011	0.011	0.000	0.000	0.000	0.000
42	A	137	CYS	0	-0.054	-0.035	41.219	0.001	0.001	0.000	0.000	0.000	0.000
43	A	138	PHE	0	0.011	0.021	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	139	THR	0	0.021	-0.010	35.399	0.002	0.002	0.000	0.000	0.000	0.000
45	A	140	ARG	1	0.934	0.980	30.422	0.042	0.042	0.000	0.000	0.000	0.000
46	A	141	LYS	1	0.958	0.979	30.658	0.038	0.038	0.000	0.000	0.000	0.000
47	A	142	TYR	0	0.012	0.005	25.484	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	143	THR	0	0.006	0.007	23.929	0.007	0.007	0.000	0.000	0.000	0.000
49	A	144	LEU	0	-0.028	-0.004	20.624	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	145	PRO	0	0.016	0.007	16.983	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	146	PRO	0	0.021	0.003	17.089	0.021	0.021	0.000	0.000	0.000	0.000
52	A	147	GLY	0	0.012	-0.009	16.342	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	148	VAL	0	-0.024	-0.002	16.655	0.022	0.022	0.000	0.000	0.000	0.000
54	A	149	ASP	-1	-0.801	-0.881	17.831	0.037	0.037	0.000	0.000	0.000	0.000
55	A	150	PRO	0	-0.014	-0.025	19.677	0.009	0.009	0.000	0.000	0.000	0.000
56	A	151	THR	0	-0.071	-0.051	22.019	0.005	0.005	0.000	0.000	0.000	0.000
57	A	152	GLN	0	-0.033	-0.012	18.133	0.023	0.023	0.000	0.000	0.000	0.000
58	A	153	VAL	0	-0.059	-0.020	20.332	0.006	0.006	0.000	0.000	0.000	0.000
59	A	154	SER	0	-0.004	0.008	21.573	0.002	0.002	0.000	0.000	0.000	0.000
60	A	155	SER	0	-0.017	-0.033	24.001	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	156	SER	0	0.022	0.011	26.333	0.008	0.008	0.000	0.000	0.000	0.000
62	A	157	LEU	0	-0.018	-0.001	28.145	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	158	SER	0	-0.002	0.008	30.412	0.003	0.003	0.000	0.000	0.000	0.000
64	A	159	PRO	0	0.045	0.006	32.073	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	160	GLU	-1	-0.910	-0.950	33.372	0.009	0.009	0.000	0.000	0.000	0.000
66	A	161	GLY	0	0.003	0.010	35.049	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	162	THR	0	-0.020	-0.007	29.320	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	163	LEU	0	-0.027	-0.015	29.194	0.005	0.005	0.000	0.000	0.000	0.000
69	A	164	THR	0	-0.008	-0.010	23.640	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	165	VAL	0	-0.026	-0.016	24.203	0.009	0.009	0.000	0.000	0.000	0.000
71	A	166	GLU	-1	-0.860	-0.937	19.323	0.048	0.048	0.000	0.000	0.000	0.000
72	A	167	ALA	0	0.021	0.004	18.385	0.007	0.007	0.000	0.000	0.000	0.000
73	A	168	PRO	0	0.026	0.021	13.761	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	169	MET	0	-0.027	0.005	11.535	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	170	PRO	0	-0.020	0.004	11.370	0.076	0.076	0.000	0.000	0.000	0.000
76	A	171	LYS	1	0.974	0.989	8.136	0.290	0.290	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:89:SER)