FMO DATABASE

FMODB ID: 172MZ

Calculation Name: 4HW0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HW0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97V10

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-694182.281704
FMO2-HF: Nuclear repulsion	654146.130366
FMO2-HF: Total energy	-40036.151338
FMO2-MP2: Total energy	-40152.306075

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
20.679	24.184	0.899	-1.929	-2.473	-0.017

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.968

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	9	GLY	0	0.058	0.017	2.542	-13.870	-10.423	0.900	-1.927	-2.419	-0.017
4	A	10	THR	0	0.012	-0.009	4.980	1.695	1.753	-0.001	-0.002	-0.054	0.000
5	A	11	MET	0	0.029	0.002	7.915	1.620	1.620	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.794	-0.909	6.658	-30.806	-30.806	0.000	0.000	0.000	0.000
7	A	13	ILE	0	-0.020	0.008	4.874	1.401	1.401	0.000	0.000	0.000	0.000
8	A	14	MET	0	-0.009	-0.009	8.628	2.421	2.421	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.027	0.022	11.638	1.750	1.750	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.777	-0.882	9.360	-23.236	-23.236	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.032	-0.013	11.940	1.223	1.223	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.016	0.003	14.483	1.252	1.252	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.828	0.933	12.569	19.876	19.876	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.039	-0.036	15.155	1.394	1.394	0.000	0.000	0.000	0.000
15	A	21	CYS	0	-0.198	-0.066	18.675	0.096	0.096	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.840	-0.904	20.987	-11.514	-11.514	0.000	0.000	0.000	0.000
17	A	23	PRO	0	-0.008	-0.008	23.794	0.119	0.119	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.999	0.982	24.928	10.281	10.281	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.093	0.045	22.696	0.180	0.180	0.000	0.000	0.000	0.000
20	A	27	ILE	0	0.042	0.002	17.070	-0.521	-0.521	0.000	0.000	0.000	0.000
21	A	28	THR	0	0.032	0.024	18.498	-0.888	-0.888	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.926	0.956	18.733	12.481	12.481	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.025	0.025	14.955	-0.579	-0.579	0.000	0.000	0.000	0.000
24	A	31	ILE	0	-0.034	-0.017	14.403	-1.047	-1.047	0.000	0.000	0.000	0.000
25	A	32	TYR	0	-0.017	-0.019	13.732	-1.289	-1.289	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.009	0.019	14.645	-0.302	-0.302	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.015	-0.016	11.508	-0.428	-0.428	0.000	0.000	0.000	0.000
28	A	35	GLY	0	0.041	0.036	10.002	-2.167	-2.167	0.000	0.000	0.000	0.000
29	A	36	ILE	0	-0.059	-0.021	8.353	-3.440	-3.440	0.000	0.000	0.000	0.000
30	A	37	ASN	0	0.069	0.033	9.170	3.453	3.453	0.000	0.000	0.000	0.000
31	A	38	TYR	0	0.103	0.027	11.846	-0.394	-0.394	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.031	0.024	11.820	0.672	0.672	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.023	-0.024	7.551	0.030	0.030	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.043	0.015	10.280	0.562	0.562	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.012	-0.007	13.043	1.554	1.554	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.967	0.989	9.023	28.974	28.974	0.000	0.000	0.000	0.000
37	A	44	TYR	0	0.009	-0.004	6.361	0.588	0.588	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.011	-0.008	12.858	0.937	0.937	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.868	-0.920	16.302	-14.544	-14.544	0.000	0.000	0.000	0.000
40	A	47	GLN	0	-0.004	-0.007	12.699	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.015	0.003	14.696	0.766	0.766	0.000	0.000	0.000	0.000
42	A	49	VAL	0	0.009	0.004	17.762	0.773	0.773	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.857	0.938	19.434	14.807	14.807	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.037	-0.015	18.147	0.565	0.565	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.039	0.031	21.035	0.301	0.301	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.036	-0.001	19.391	0.388	0.388	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.005	-0.011	18.328	0.081	0.081	0.000	0.000	0.000	0.000
48	A	55	ASN	0	0.043	0.029	22.312	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	56	ILE	0	-0.026	-0.017	22.773	-0.323	-0.323	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.920	0.967	25.413	10.322	10.322	0.000	0.000	0.000	0.000
51	A	58	THR	0	-0.015	-0.013	27.188	-0.530	-0.530	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.898	-0.951	29.421	-9.477	-9.477	0.000	0.000	0.000	0.000
53	A	60	ASN	0	-0.079	-0.043	30.550	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.882	-0.936	31.011	-10.137	-10.137	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.928	0.972	26.664	10.010	10.010	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.962	0.982	22.022	13.603	13.603	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.028	-0.016	24.535	-0.334	-0.334	0.000	0.000	0.000	0.000
58	A	65	TYR	0	0.005	-0.014	20.288	0.072	0.072	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.858	-0.942	23.534	-10.406	-10.406	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.039	0.002	20.762	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.009	-0.026	23.647	0.477	0.477	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.872	-0.951	24.817	-10.803	-10.803	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.886	0.937	22.674	12.778	12.778	0.000	0.000	0.000	0.000
64	A	71	GLY	0	0.059	0.015	20.910	-0.529	-0.529	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.938	0.981	20.570	10.403	10.403	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.008	0.007	22.041	-0.323	-0.323	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.030	-0.004	16.550	-0.374	-0.374	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.912	0.951	17.181	13.709	13.709	0.000	0.000	0.000	0.000
69	A	76	THR	0	0.012	0.008	17.772	-0.484	-0.484	0.000	0.000	0.000	0.000
70	A	77	HIS	0	0.034	0.003	19.224	-0.392	-0.392	0.000	0.000	0.000	0.000
71	A	78	ILE	0	-0.073	-0.033	12.558	-0.590	-0.590	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.900	-0.946	14.743	-15.654	-15.654	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.809	-0.905	15.741	-13.841	-13.841	0.000	0.000	0.000	0.000
74	A	81	PHE	0	-0.047	-0.024	10.690	-0.461	-0.461	0.000	0.000	0.000	0.000
75	A	82	ILE	0	-0.019	-0.018	10.515	-0.718	-0.718	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.929	0.971	12.666	13.087	13.087	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.027	-0.012	15.104	0.270	0.270	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.876	0.940	7.414	28.144	28.144	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.898	-0.952	9.525	-21.971	-21.971	0.000	0.000	0.000	0.000
80	A	87	ASN	0	-0.017	-0.019	12.934	0.412	0.412	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.031	-0.007	14.354	0.557	0.557	0.000	0.000	0.000	0.000
82	A	89	TYR	0	-0.025	-0.010	7.429	-0.301	-0.301	0.000	0.000	0.000	0.000
83	A	90	SER	0	0.076	0.040	13.897	0.593	0.593	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.033	-0.015	16.551	0.637	0.637	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.934	0.963	14.707	17.478	17.478	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.944	-0.975	13.966	-16.150	-16.150	0.000	0.000	0.000	0.000
87	A	94	LYS	1	0.997	0.993	18.070	11.786	11.786	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.023	0.001	21.196	0.480	0.480	0.000	0.000	0.000	0.000
89	A	96	SER	0	-0.003	-0.019	18.986	0.513	0.513	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.978	-0.986	21.382	-11.724	-11.724	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.039	-0.020	23.413	0.416	0.416	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.107	-0.038	22.745	0.271	0.271	0.000	0.000	0.000	0.000
93	A	100	ARG	1	0.896	0.962	20.130	12.335	12.335	0.000	0.000	0.000	0.000
94	A	101	THR	0	0.043	0.001	27.108	0.274	0.274	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.953	-0.968	30.114	-9.138	-9.138	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.033	-0.013	32.574	0.205	0.205	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.993	-0.983	32.665	-8.352	-8.352	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)