FMO DATABASE

FMODB ID: 4931N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-428801.978826
FMO2-HF: Nuclear repulsion	399414.563082
FMO2-HF: Total energy	-29387.415743
FMO2-MP2: Total energy	-29473.218204

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.
8.627	-1.518	0.618	10.283	-0.755	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 : -0.029 / q_NPA : -0.013

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	91	THR	0	-0.031	-0.005	2.617	8.168	-2.065	0.619	10.285	-0.671	0.001
4	A	92	ALA	0	0.008	0.012	5.741	0.559	0.647	-0.001	-0.002	-0.084	0.000
5	A	93	ASP	-1	-0.906	-0.947	8.489	-0.509	-0.509	0.000	0.000	0.000	0.000
6	A	94	ARG	1	0.875	0.898	10.780	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	95	TRP	0	0.017	0.018	14.472	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	96	ARG	1	0.846	0.883	17.553	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	97	VAL	0	-0.041	0.002	20.469	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	98	SER	0	0.024	0.002	24.102	0.012	0.012	0.000	0.000	0.000	0.000
11	A	99	LEU	0	-0.069	-0.043	27.197	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	100	ASP	-1	-0.864	-0.922	30.901	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	101	VAL	0	-0.047	-0.033	33.983	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	102	ASN	0	0.051	0.024	36.160	0.004	0.004	0.000	0.000	0.000	0.000
15	A	103	HIS	0	0.030	0.018	38.682	0.001	0.001	0.000	0.000	0.000	0.000
16	A	104	PHE	0	-0.054	-0.047	39.339	0.000	0.000	0.000	0.000	0.000	0.000
17	A	105	ALA	0	0.021	0.031	40.381	0.001	0.001	0.000	0.000	0.000	0.000
18	A	106	PRO	0	-0.054	-0.027	37.295	0.000	0.000	0.000	0.000	0.000	0.000
19	A	107	ASP	-1	-0.822	-0.893	40.519	0.009	0.009	0.000	0.000	0.000	0.000
20	A	108	GLU	-1	-0.882	-0.934	39.105	0.013	0.013	0.000	0.000	0.000	0.000
21	A	109	LEU	0	-0.002	-0.014	33.736	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	110	THR	0	-0.056	-0.024	34.070	0.004	0.004	0.000	0.000	0.000	0.000
23	A	111	VAL	0	0.025	0.001	27.738	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	112	LYS	1	0.881	0.940	30.306	0.011	0.011	0.000	0.000	0.000	0.000
25	A	113	THR	0	0.037	0.018	24.296	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	114	LYS	1	0.907	0.955	27.733	0.015	0.015	0.000	0.000	0.000	0.000
27	A	115	ASP	-1	-0.871	-0.943	27.836	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	116	GLY	0	0.016	0.018	24.192	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	117	VAL	0	-0.037	-0.014	25.126	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	118	VAL	0	0.009	0.006	24.426	0.009	0.009	0.000	0.000	0.000	0.000
31	A	119	GLU	-1	-0.847	-0.942	27.471	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	120	ILE	0	-0.006	0.000	28.438	0.006	0.006	0.000	0.000	0.000	0.000
33	A	121	THR	0	-0.012	-0.018	32.442	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	122	GLY	0	0.009	0.019	36.180	0.004	0.004	0.000	0.000	0.000	0.000
35	A	123	LYS	1	0.862	0.904	38.540	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	124	HIS	0	-0.013	-0.006	42.228	0.001	0.001	0.000	0.000	0.000	0.000
37	A	125	ALA	0	0.019	0.023	44.731	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	133	TYR	0	-0.019	0.012	52.510	0.000	0.000	0.000	0.000	0.000	0.000
39	A	134	ILE	0	0.003	-0.029	50.095	0.000	0.000	0.000	0.000	0.000	0.000
40	A	135	SER	0	0.030	0.003	48.159	0.000	0.000	0.000	0.000	0.000	0.000
41	A	136	ARG	1	0.818	0.946	43.473	0.007	0.007	0.000	0.000	0.000	0.000
42	A	137	CYS	0	-0.013	-0.016	41.154	0.003	0.003	0.000	0.000	0.000	0.000
43	A	138	PHE	0	-0.023	0.011	34.519	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	139	THR	0	0.038	-0.002	35.435	0.004	0.004	0.000	0.000	0.000	0.000
45	A	140	ARG	1	0.935	0.987	30.363	0.040	0.040	0.000	0.000	0.000	0.000
46	A	141	LYS	1	0.884	0.953	30.665	0.030	0.030	0.000	0.000	0.000	0.000
47	A	142	TYR	0	0.021	0.003	25.499	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	143	THR	0	0.020	0.009	24.232	0.011	0.011	0.000	0.000	0.000	0.000
49	A	144	LEU	0	-0.020	0.006	20.684	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	145	PRO	0	0.010	0.001	17.006	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	146	PRO	0	0.018	0.004	17.145	0.024	0.024	0.000	0.000	0.000	0.000
52	A	147	GLY	0	0.008	-0.013	16.362	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	148	VAL	0	-0.014	0.001	16.626	0.028	0.028	0.000	0.000	0.000	0.000
54	A	149	ASP	-1	-0.804	-0.871	17.841	0.078	0.078	0.000	0.000	0.000	0.000
55	A	150	PRO	0	-0.006	-0.024	19.686	0.009	0.009	0.000	0.000	0.000	0.000
56	A	151	THR	0	-0.075	-0.051	21.958	0.005	0.005	0.000	0.000	0.000	0.000
57	A	152	GLN	0	-0.045	-0.026	18.144	0.030	0.030	0.000	0.000	0.000	0.000
58	A	153	VAL	0	-0.057	-0.020	20.344	0.007	0.007	0.000	0.000	0.000	0.000
59	A	154	SER	0	0.000	0.011	21.555	0.001	0.001	0.000	0.000	0.000	0.000
60	A	155	SER	0	0.024	-0.015	24.001	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	156	SER	0	-0.052	-0.023	26.333	0.011	0.011	0.000	0.000	0.000	0.000
62	A	157	LEU	0	-0.011	-0.001	28.145	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	158	SER	0	-0.025	-0.024	30.407	0.003	0.003	0.000	0.000	0.000	0.000
64	A	159	PRO	0	0.036	0.005	32.073	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	160	GLU	-1	-0.864	-0.908	33.186	0.018	0.018	0.000	0.000	0.000	0.000
66	A	161	GLY	0	0.005	0.009	35.029	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	162	THR	0	-0.016	-0.007	29.394	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	163	LEU	0	-0.022	-0.011	29.295	0.007	0.007	0.000	0.000	0.000	0.000
69	A	164	THR	0	-0.005	-0.010	23.600	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	165	VAL	0	-0.021	-0.017	24.270	0.011	0.011	0.000	0.000	0.000	0.000
71	A	166	GLU	-1	-0.770	-0.857	19.101	0.094	0.094	0.000	0.000	0.000	0.000
72	A	167	ALA	0	0.029	0.015	18.398	0.007	0.007	0.000	0.000	0.000	0.000
73	A	168	PRO	0	0.032	0.021	13.646	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	169	MET	0	-0.018	0.006	11.589	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	170	PRO	0	-0.028	0.002	11.381	0.089	0.089	0.000	0.000	0.000	0.000
76	A	171	LYS	1	0.974	0.989	8.065	0.250	0.250	0.000	0.000	0.000	0.000

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