FMO DATABASE

FMODB ID: 7628K

Calculation Name: 3LOF-A-Xray372

Preferred Name: Heat shock 70 kDa protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3LOF

Chain ID: A

ChEMBL ID: CHEMBL5460

UniProt ID: P0DMV8

Base Structure: X-ray

Registration Date: 2023-09-21

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-536128.568343
FMO2-HF: Nuclear repulsion	502973.575654
FMO2-HF: Total energy	-33154.992689
FMO2-MP2: Total energy	-33250.951417

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:530:ASN)

Summations of interaction energy for fragment #1(A:530:ASN)

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.
-27.273	-32.02	21.043	-7.342	-8.953	0.049

Interaction energy analysis for fragmet #1(A:530:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.051

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	532	ALA	0	0.000	0.012	2.164	-5.030	-4.973	6.629	-2.678	-4.007	0.027
4	A	533	ALA	0	0.008	-0.022	1.750	-10.574	-17.170	14.347	-3.854	-3.897	0.023
5	A	534	GLU	-1	-0.903	-0.955	3.314	-9.093	-7.301	0.067	-0.810	-1.049	-0.001
6	A	535	ARG	1	0.840	0.921	5.527	-2.644	-2.644	0.000	0.000	0.000	0.000
7	A	536	VAL	0	-0.043	-0.016	6.462	-0.812	-0.812	0.000	0.000	0.000	0.000
8	A	537	SER	0	-0.030	-0.009	7.693	-0.481	-0.481	0.000	0.000	0.000	0.000
9	A	538	ALA	0	0.029	0.010	9.592	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	539	LYS	1	0.952	0.992	11.094	-0.972	-0.972	0.000	0.000	0.000	0.000
11	A	540	ASN	0	0.049	0.009	11.759	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	541	ALA	0	-0.026	0.016	13.792	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	542	LEU	0	-0.029	-0.011	15.584	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	543	GLU	-1	-0.931	-0.971	16.840	0.219	0.219	0.000	0.000	0.000	0.000
15	A	544	SER	0	-0.030	-0.034	17.242	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	545	TYR	0	-0.008	-0.005	19.669	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	546	ALA	0	0.017	-0.001	21.571	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	547	PHE	0	0.036	0.008	21.791	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	548	ASN	0	-0.017	-0.008	22.091	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	549	MET	0	-0.010	-0.002	25.425	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	550	LYS	1	0.939	0.979	27.269	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	551	SER	0	0.003	0.002	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	552	ALA	0	0.004	0.002	29.400	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	553	VAL	0	-0.013	-0.019	31.228	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	554	GLU	-1	-1.047	-1.026	32.824	0.049	0.049	0.000	0.000	0.000	0.000
26	A	555	ASP	-1	-0.853	-0.900	34.494	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	556	GLU	-1	-0.953	-0.984	36.294	0.002	0.002	0.000	0.000	0.000	0.000
28	A	557	GLY	0	-0.028	-0.014	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	558	LEU	0	-0.041	-0.034	34.113	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	559	LYS	1	0.982	0.978	38.815	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	560	GLY	0	-0.046	-0.011	42.123	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	561	LYS	1	0.905	0.962	38.898	0.007	0.007	0.000	0.000	0.000	0.000
33	A	562	ILE	0	0.023	0.027	34.915	0.000	0.000	0.000	0.000	0.000	0.000
34	A	563	SER	0	-0.024	-0.006	38.810	0.002	0.002	0.000	0.000	0.000	0.000
35	A	564	GLU	-1	-0.866	-0.958	39.357	0.033	0.033	0.000	0.000	0.000	0.000
36	A	565	ALA	0	-0.026	-0.005	39.735	0.004	0.004	0.000	0.000	0.000	0.000
37	A	566	ASP	-1	-0.880	-0.946	35.949	0.033	0.033	0.000	0.000	0.000	0.000
38	A	567	LYS	1	0.989	0.992	35.036	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	568	LYS	1	0.921	0.965	34.987	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	569	LYS	1	0.943	0.978	33.105	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	570	VAL	0	-0.003	0.001	29.688	0.008	0.008	0.000	0.000	0.000	0.000
42	A	571	LEU	0	0.025	0.002	30.412	0.009	0.009	0.000	0.000	0.000	0.000
43	A	572	ASP	-1	-0.876	-0.936	30.827	0.083	0.083	0.000	0.000	0.000	0.000
44	A	573	LYS	1	0.834	0.928	26.076	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	574	CYS	0	-0.053	-0.020	26.291	0.014	0.014	0.000	0.000	0.000	0.000
46	A	575	GLN	0	0.022	-0.007	26.193	0.009	0.009	0.000	0.000	0.000	0.000
47	A	576	GLU	-1	-0.911	-0.975	26.039	0.180	0.180	0.000	0.000	0.000	0.000
48	A	577	VAL	0	0.022	0.011	21.542	0.020	0.020	0.000	0.000	0.000	0.000
49	A	578	ILE	0	-0.040	-0.016	22.502	0.031	0.031	0.000	0.000	0.000	0.000
50	A	579	SER	0	-0.014	-0.009	23.255	0.023	0.023	0.000	0.000	0.000	0.000
51	A	580	TRP	0	0.034	0.015	17.161	0.013	0.013	0.000	0.000	0.000	0.000
52	A	581	LEU	0	-0.033	-0.015	16.504	0.042	0.042	0.000	0.000	0.000	0.000
53	A	582	ASP	-1	-0.936	-0.971	19.284	0.284	0.284	0.000	0.000	0.000	0.000
54	A	583	ALA	0	-0.034	0.004	21.540	0.013	0.013	0.000	0.000	0.000	0.000
55	A	584	ASN	0	-0.081	-0.051	18.039	0.041	0.041	0.000	0.000	0.000	0.000
56	A	585	THR	0	0.033	0.014	14.961	0.074	0.074	0.000	0.000	0.000	0.000
57	A	586	LEU	0	-0.095	-0.079	12.144	0.151	0.151	0.000	0.000	0.000	0.000
58	A	587	ALA	0	0.043	0.059	13.786	0.071	0.071	0.000	0.000	0.000	0.000
59	A	588	GLU	-1	-0.861	-0.944	11.453	1.581	1.581	0.000	0.000	0.000	0.000
60	A	589	LYS	1	0.894	0.949	7.234	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	590	ASP	-1	-0.950	-0.980	11.103	0.352	0.352	0.000	0.000	0.000	0.000
62	A	591	GLU	-1	-0.792	-0.894	13.905	0.493	0.493	0.000	0.000	0.000	0.000
63	A	592	PHE	0	-0.032	-0.019	11.563	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	593	GLU	-1	-0.956	-0.988	11.268	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	594	HIS	0	-0.021	-0.011	15.706	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	595	LYS	1	0.933	0.986	19.069	-0.256	-0.256	0.000	0.000	0.000	0.000
67	A	596	ARG	1	0.906	0.922	14.623	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	597	LYS	1	0.948	0.963	16.448	-0.101	-0.101	0.000	0.000	0.000	0.000
69	A	598	GLU	-1	-0.833	-0.905	21.059	0.152	0.152	0.000	0.000	0.000	0.000
70	A	599	LEU	0	-0.030	-0.009	22.342	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	600	GLU	-1	-0.834	-0.902	19.609	0.016	0.016	0.000	0.000	0.000	0.000
72	A	601	GLN	0	-0.079	-0.030	24.139	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	602	VAL	0	-0.012	0.003	26.912	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	603	CYS	0	-0.014	-0.005	26.313	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	604	ASN	0	0.021	0.003	24.185	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	605	PRO	0	-0.023	0.001	28.110	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	606	ILE	0	0.024	0.018	31.449	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	607	ILE	0	-0.001	0.003	26.184	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	608	SER	0	-0.011	-0.019	29.670	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	609	GLY	0	-0.022	-0.009	31.781	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	610	LEU	0	-0.046	-0.033	32.642	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	611	TYR	0	-0.040	-0.023	28.037	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	612	GLN	0	-0.052	-0.009	33.680	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	613	GLY	0	-0.045	-0.007	36.553	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:530:ASN)