FMO DATABASE

FMODB ID: 5231Z

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	OptAll
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	-429001.956625
FMO2-HF: Nuclear repulsion	399614.37599
FMO2-HF: Total energy	-29387.580635
FMO2-MP2: Total energy	-29473.416938

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.
6.143	0.587	0.289	6.014	-0.747	-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 : -0.019 / 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	-0.025	0.003	2.815	5.208	-0.454	0.290	6.016	-0.645	-0.001
4	A	92	ALA	0	0.013	0.008	5.618	1.000	1.106	-0.001	-0.002	-0.102	0.000
5	A	93	ASP	-1	-0.908	-0.952	8.325	-0.413	-0.413	0.000	0.000	0.000	0.000
6	A	94	ARG	1	0.867	0.903	10.742	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	95	TRP	0	0.033	0.027	14.385	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	96	ARG	1	0.856	0.892	17.389	0.008	0.008	0.000	0.000	0.000	0.000
9	A	97	VAL	0	-0.041	0.000	20.264	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	98	SER	0	0.012	-0.001	23.939	0.010	0.010	0.000	0.000	0.000	0.000
11	A	99	LEU	0	-0.035	-0.033	27.147	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	100	ASP	-1	-0.855	-0.909	30.932	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	101	VAL	0	-0.034	-0.024	33.850	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	102	ASN	0	-0.013	-0.011	36.241	0.002	0.002	0.000	0.000	0.000	0.000
15	A	103	HIS	0	0.052	0.022	38.741	0.001	0.001	0.000	0.000	0.000	0.000
16	A	104	PHE	0	-0.053	-0.028	39.136	0.000	0.000	0.000	0.000	0.000	0.000
17	A	105	ALA	0	0.015	0.019	40.650	0.001	0.001	0.000	0.000	0.000	0.000
18	A	106	PRO	0	-0.049	-0.010	37.588	0.000	0.000	0.000	0.000	0.000	0.000
19	A	107	ASP	-1	-0.816	-0.893	40.817	0.006	0.006	0.000	0.000	0.000	0.000
20	A	108	GLU	-1	-0.851	-0.910	39.320	0.008	0.008	0.000	0.000	0.000	0.000
21	A	109	LEU	0	0.038	0.002	34.009	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	110	THR	0	-0.060	-0.028	33.734	0.004	0.004	0.000	0.000	0.000	0.000
23	A	111	VAL	0	0.029	0.012	27.351	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	112	LYS	1	0.883	0.932	30.111	0.010	0.010	0.000	0.000	0.000	0.000
25	A	113	THR	0	0.021	0.012	24.017	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	114	LYS	1	0.889	0.948	27.407	0.013	0.013	0.000	0.000	0.000	0.000
27	A	115	ASP	-1	-0.863	-0.940	27.608	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	116	GLY	0	0.030	0.030	23.894	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	117	VAL	0	-0.048	-0.022	24.623	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	118	VAL	0	0.030	0.020	24.206	0.009	0.009	0.000	0.000	0.000	0.000
31	A	119	GLU	-1	-0.823	-0.911	27.151	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	120	ILE	0	-0.013	-0.006	27.975	0.006	0.006	0.000	0.000	0.000	0.000
33	A	121	THR	0	-0.014	-0.025	32.096	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	122	GLY	0	0.025	0.015	35.868	0.004	0.004	0.000	0.000	0.000	0.000
35	A	123	LYS	1	0.788	0.866	38.338	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	124	HIS	0	-0.017	-0.013	42.126	0.001	0.001	0.000	0.000	0.000	0.000
37	A	125	ALA	0	0.026	0.012	44.782	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	133	TYR	0	0.007	0.010	52.439	0.000	0.000	0.000	0.000	0.000	0.000
39	A	134	ILE	0	-0.015	-0.031	50.273	0.000	0.000	0.000	0.000	0.000	0.000
40	A	135	SER	0	0.003	0.012	48.301	0.000	0.000	0.000	0.000	0.000	0.000
41	A	136	ARG	1	0.814	0.929	43.559	0.009	0.009	0.000	0.000	0.000	0.000
42	A	137	CYS	0	-0.008	-0.013	41.019	0.003	0.003	0.000	0.000	0.000	0.000
43	A	138	PHE	0	0.008	0.020	34.308	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	139	THR	0	-0.009	-0.022	35.061	0.004	0.004	0.000	0.000	0.000	0.000
45	A	140	ARG	1	0.937	0.990	30.322	0.043	0.043	0.000	0.000	0.000	0.000
46	A	141	LYS	1	0.867	0.931	30.251	0.029	0.029	0.000	0.000	0.000	0.000
47	A	142	TYR	0	0.003	-0.002	25.206	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	143	THR	0	0.008	0.005	23.896	0.010	0.010	0.000	0.000	0.000	0.000
49	A	144	LEU	0	-0.004	0.010	20.436	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	145	PRO	0	0.002	-0.006	16.669	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	146	PRO	0	0.007	0.005	17.018	0.023	0.023	0.000	0.000	0.000	0.000
52	A	147	GLY	0	0.017	-0.005	16.407	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	148	VAL	0	-0.026	-0.007	16.108	0.025	0.025	0.000	0.000	0.000	0.000
54	A	149	ASP	-1	-0.815	-0.880	17.532	0.072	0.072	0.000	0.000	0.000	0.000
55	A	150	PRO	0	-0.003	-0.027	19.538	0.007	0.007	0.000	0.000	0.000	0.000
56	A	151	THR	0	-0.064	-0.045	21.815	0.004	0.004	0.000	0.000	0.000	0.000
57	A	152	GLN	0	-0.036	-0.015	17.798	0.030	0.030	0.000	0.000	0.000	0.000
58	A	153	VAL	0	-0.057	-0.024	19.923	0.006	0.006	0.000	0.000	0.000	0.000
59	A	154	SER	0	-0.019	0.004	21.281	0.004	0.004	0.000	0.000	0.000	0.000
60	A	155	SER	0	0.026	-0.011	23.666	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	156	SER	0	-0.049	-0.025	26.078	0.010	0.010	0.000	0.000	0.000	0.000
62	A	157	LEU	0	-0.012	0.000	28.157	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	158	SER	0	-0.026	-0.026	30.447	0.003	0.003	0.000	0.000	0.000	0.000
64	A	159	PRO	0	0.027	0.002	31.968	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	160	GLU	-1	-0.846	-0.895	33.284	0.006	0.006	0.000	0.000	0.000	0.000
66	A	161	GLY	0	0.019	0.019	35.164	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	162	THR	0	-0.006	-0.004	29.364	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	163	LEU	0	-0.011	0.003	29.411	0.007	0.007	0.000	0.000	0.000	0.000
69	A	164	THR	0	-0.014	-0.026	23.806	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	165	VAL	0	-0.018	-0.020	24.057	0.010	0.010	0.000	0.000	0.000	0.000
71	A	166	GLU	-1	-0.779	-0.859	18.671	0.078	0.078	0.000	0.000	0.000	0.000
72	A	167	ALA	0	0.050	0.031	18.250	0.008	0.008	0.000	0.000	0.000	0.000
73	A	168	PRO	0	0.017	0.010	13.308	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	169	MET	0	-0.009	0.003	11.085	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	170	PRO	0	-0.030	0.000	11.416	0.090	0.090	0.000	0.000	0.000	0.000
76	A	171	LYS	1	0.965	0.983	7.829	0.215	0.215	0.000	0.000	0.000	0.000

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