FMO DATABASE

FMODB ID: 5J6KZ

Calculation Name: 4HCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HCS

Chain ID: A

ChEMBL ID:

UniProt ID: F1Q6N2

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-405636.34792
FMO2-HF: Nuclear repulsion	377505.882523
FMO2-HF: Total energy	-28130.465397
FMO2-MP2: Total energy	-28207.843617

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:12:PRO)

Summations of interaction energy for fragment #1(A:12:PRO)

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.
-4.748	0.984	6.387	-3.255	-8.861	-0.012

Interaction energy analysis for fragmet #1(A:12:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.004

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	14	VAL	0	-0.016	-0.012	2.213	-0.843	2.322	1.338	-1.705	-2.798	-0.002
4	A	15	CYS	0	-0.054	-0.034	4.555	-0.271	-0.262	-0.002	-0.012	0.005	0.000
5	A	16	PHE	0	0.019	0.009	5.586	0.348	0.348	0.000	0.000	0.000	0.000
6	A	17	LYS	1	1.002	0.994	9.551	0.654	0.654	0.000	0.000	0.000	0.000
7	A	18	VAL	0	0.014	0.012	12.598	0.084	0.084	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.017	0.015	12.520	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	20	THR	0	-0.051	-0.025	13.236	0.077	0.077	0.000	0.000	0.000	0.000
10	A	21	THR	0	0.053	0.014	14.891	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.966	0.985	17.985	0.222	0.222	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.802	-0.894	17.171	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	24	PRO	0	-0.067	-0.034	13.502	0.024	0.024	0.000	0.000	0.000	0.000
14	A	25	LYS	1	1.025	0.999	16.618	0.116	0.116	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.015	0.015	15.251	0.016	0.016	0.000	0.000	0.000	0.000
16	A	27	ASN	0	0.049	0.015	15.899	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.017	-0.015	10.111	0.006	0.006	0.000	0.000	0.000	0.000
18	A	29	LYS	1	0.881	0.934	9.641	-0.401	-0.401	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.948	0.976	5.175	-0.950	-0.950	0.000	0.000	0.000	0.000
20	A	31	CYS	0	-0.038	-0.024	6.512	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.028	0.019	2.719	-2.647	-0.903	3.011	-0.973	-3.781	-0.011
22	A	33	ASN	0	-0.001	0.007	5.477	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.006	-0.002	3.007	-0.859	-0.329	0.072	-0.117	-0.484	0.000
24	A	35	PRO	0	0.036	0.017	6.800	0.381	0.381	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.962	0.984	9.860	0.477	0.477	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.007	0.001	10.676	0.090	0.090	0.000	0.000	0.000	0.000
27	A	38	ASN	0	0.035	-0.006	13.452	0.040	0.040	0.000	0.000	0.000	0.000
28	A	39	ASN	0	0.010	0.016	13.003	0.097	0.097	0.000	0.000	0.000	0.000
29	A	41	LEU	0	0.019	0.003	11.172	0.089	0.089	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.976	0.994	9.927	0.380	0.380	0.000	0.000	0.000	0.000
31	A	43	CYS	0	-0.044	-0.009	7.638	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	44	VAL	0	0.041	0.034	8.523	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.014	-0.007	2.292	-0.006	-0.268	1.789	-0.294	-1.232	0.001
34	A	46	PHE	0	0.026	0.004	6.428	0.154	0.154	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.016	0.000	4.891	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.756	-0.875	7.601	0.036	0.036	0.000	0.000	0.000	0.000
37	A	49	ALA	0	0.015	-0.009	11.223	0.071	0.071	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.035	-0.010	13.597	0.025	0.025	0.000	0.000	0.000	0.000
39	A	51	ASN	0	-0.025	-0.010	9.769	0.094	0.094	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.910	0.958	9.511	0.042	0.042	0.000	0.000	0.000	0.000
41	A	53	MET	0	-0.008	0.001	2.802	-0.727	-0.181	0.179	-0.154	-0.571	0.000
42	A	54	LYS	1	0.944	0.978	8.241	0.253	0.253	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.017	-0.002	9.384	0.076	0.076	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.811	-0.915	12.226	-0.480	-0.480	0.000	0.000	0.000	0.000
45	A	58	PRO	0	-0.039	-0.029	12.961	0.038	0.038	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.001	0.003	15.280	0.046	0.046	0.000	0.000	0.000	0.000
47	A	60	ALA	0	-0.035	-0.006	17.184	0.034	0.034	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.029	0.007	19.073	0.001	0.001	0.000	0.000	0.000	0.000
49	A	62	TRP	0	0.051	0.026	14.685	0.002	0.002	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.029	-0.012	13.281	0.011	0.011	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.052	0.016	16.973	0.008	0.008	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.784	-0.876	18.995	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.787	0.893	15.360	0.129	0.129	0.000	0.000	0.000	0.000
54	A	67	LEU	0	-0.004	-0.028	12.378	0.018	0.018	0.000	0.000	0.000	0.000
55	A	68	TYR	0	-0.009	0.017	15.992	0.026	0.026	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.911	0.941	18.974	0.088	0.088	0.000	0.000	0.000	0.000
57	A	70	LEU	0	-0.085	-0.040	12.463	0.021	0.021	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.999	0.998	16.309	0.035	0.035	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.922	-0.961	17.329	0.030	0.030	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.873	0.945	17.404	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	74	GLY	0	0.028	0.029	16.898	0.024	0.024	0.000	0.000	0.000	0.000
62	A	75	VAL	0	-0.092	-0.042	11.210	0.050	0.050	0.000	0.000	0.000	0.000
63	A	76	THR	0	0.009	-0.005	12.041	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	78	ARG	1	1.010	1.007	5.492	-1.184	-1.184	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PRO)