FMO DATABASE

FMODB ID: Q135Y

Calculation Name: 4XHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNS1

Base Structure: X-ray

Registration Date: 2023-06-20

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-655015.909723
FMO2-HF: Nuclear repulsion	618468.179357
FMO2-HF: Total energy	-36547.730367
FMO2-MP2: Total energy	-36654.154824

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:ASN)

Summations of interaction energy for fragment #1(A:12: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.
-32.999	-26.265	8.002	-6.142	-8.59	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.014

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	SER	0	0.033	0.014	3.043	-6.679	-3.350	0.167	-1.549	-1.947	0.011
4	A	15	LEU	0	0.019	0.008	2.617	-4.534	-3.042	0.444	-0.610	-1.325	0.000
5	A	16	HIS	0	0.011	0.012	4.479	-0.696	-0.412	-0.001	-0.055	-0.227	0.000
6	A	17	GLN	0	-0.077	-0.045	6.519	0.453	0.453	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.900	-0.914	7.885	2.163	2.163	0.000	0.000	0.000	0.000
8	A	19	GLY	0	-0.003	0.009	9.462	-0.224	-0.224	0.000	0.000	0.000	0.000
9	A	20	PHE	0	0.045	0.021	7.008	-0.232	-0.232	0.000	0.000	0.000	0.000
10	A	21	SER	0	0.003	-0.030	8.064	-0.348	-0.348	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.005	0.021	9.046	-0.470	-0.470	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.035	0.018	9.252	-0.246	-0.246	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.012	-0.001	4.062	-0.611	-0.460	0.000	-0.027	-0.124	0.000
14	A	25	LEU	0	0.006	0.000	7.731	-0.434	-0.434	0.000	0.000	0.000	0.000
15	A	26	TRP	0	-0.005	0.000	10.222	0.007	0.007	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.011	0.002	7.083	0.064	0.064	0.000	0.000	0.000	0.000
17	A	28	GLN	0	-0.042	-0.044	7.827	0.501	0.501	0.000	0.000	0.000	0.000
18	A	29	ASN	0	0.017	0.001	9.959	0.086	0.086	0.000	0.000	0.000	0.000
19	A	30	CYS	0	-0.068	-0.013	13.271	0.212	0.212	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.042	-0.026	9.146	0.118	0.118	0.000	0.000	0.000	0.000
21	A	32	ILE	0	0.012	-0.005	12.124	0.110	0.110	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.976	0.988	14.819	0.969	0.969	0.000	0.000	0.000	0.000
23	A	34	ALA	0	0.010	0.022	16.284	0.096	0.096	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.079	-0.062	15.545	0.088	0.088	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.815	-0.911	17.633	-0.946	-0.946	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.877	-0.931	20.567	-0.652	-0.652	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.649	0.819	18.204	0.887	0.887	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.920	-0.973	21.382	-0.798	-0.798	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.896	-0.913	24.344	-0.478	-0.478	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.969	-0.995	27.218	-0.415	-0.415	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.020	0.012	26.324	0.019	0.019	0.000	0.000	0.000	0.000
32	A	43	CYS	0	-0.048	-0.036	25.082	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	44	SER	0	-0.075	-0.044	24.365	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	45	GLN	0	0.029	0.029	24.246	0.038	0.038	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.085	-0.039	20.960	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.041	0.016	18.477	0.052	0.052	0.000	0.000	0.000	0.000
37	A	48	PRO	0	-0.030	-0.015	18.773	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.011	0.000	12.500	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	50	VAL	0	-0.021	-0.018	16.790	0.077	0.077	0.000	0.000	0.000	0.000
40	A	51	PRO	0	-0.001	0.012	15.848	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.017	-0.016	17.572	0.058	0.058	0.000	0.000	0.000	0.000
42	A	53	THR	0	-0.005	-0.001	17.232	0.032	0.032	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.828	-0.924	18.130	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.840	-0.919	13.607	-0.272	-0.272	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.040	-0.043	13.270	0.022	0.022	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.967	-0.988	13.963	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.927	-0.958	14.445	0.268	0.268	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.037	-0.024	9.908	0.088	0.088	0.000	0.000	0.000	0.000
49	A	60	MET	0	-0.075	-0.032	11.266	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.911	-0.932	13.157	0.001	0.001	0.000	0.000	0.000	0.000
51	A	62	ASN	0	0.024	0.024	9.731	0.298	0.298	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.895	-0.958	10.970	0.532	0.532	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.077	-0.059	5.472	1.962	1.962	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.053	0.016	6.183	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	66	GLN	0	-0.014	-0.022	7.259	-0.488	-0.488	0.000	0.000	0.000	0.000
56	A	67	GLN	0	-0.011	-0.003	7.292	-0.471	-0.471	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.027	-0.005	2.579	-1.756	-0.583	0.587	-0.474	-1.285	-0.002
58	A	69	LEU	0	-0.003	-0.006	5.690	-0.682	-0.682	0.000	0.000	0.000	0.000
59	A	70	ARG	1	0.931	0.960	8.788	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.889	0.948	5.494	-0.570	-0.570	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.041	-0.011	5.007	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	73	GLY	0	-0.028	0.000	8.354	0.101	0.101	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.026	-0.022	10.771	0.129	0.129	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.877	0.946	13.053	0.529	0.529	0.000	0.000	0.000	0.000
65	A	76	PRO	0	0.036	0.001	15.538	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	77	PRO	0	-0.012	-0.005	17.223	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.003	0.004	20.461	0.045	0.045	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.042	-0.002	23.828	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	GLY	0	-0.016	0.007	25.297	0.004	0.004	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.049	-0.019	26.986	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.930	-0.973	23.030	-0.343	-0.343	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.038	0.021	21.667	0.021	0.021	0.000	0.000	0.000	0.000
73	A	84	PHE	0	0.035	0.008	19.162	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	TRP	0	0.104	0.075	13.038	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.874	0.929	17.202	0.371	0.371	0.000	0.000	0.000	0.000
76	A	87	ILE	0	0.060	0.040	14.225	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	88	PRO	0	-0.036	-0.017	15.606	0.097	0.097	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.090	0.027	18.461	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.926	0.972	17.696	0.497	0.497	0.000	0.000	0.000	0.000
80	A	91	LEU	0	-0.058	-0.006	13.428	0.005	0.005	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.056	0.017	17.259	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	93	PRO	0	0.175	0.066	16.483	-0.162	-0.162	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.003	0.002	15.407	-0.162	-0.162	0.000	0.000	0.000	0.000
84	A	95	GLN	0	-0.062	-0.025	13.384	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.009	0.028	11.724	-0.343	-0.343	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.866	0.929	11.174	0.763	0.763	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.933	0.970	9.457	1.329	1.329	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.005	-0.003	7.303	-0.839	-0.839	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.060	0.027	6.233	-1.606	-1.606	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.013	0.020	7.088	-0.626	-0.626	0.000	0.000	0.000	0.000
91	A	102	SER	0	-0.126	-0.041	3.095	-0.943	-0.196	0.031	-0.306	-0.471	0.000
92	A	103	LEU	0	0.002	0.008	1.887	-17.863	-18.305	6.774	-3.121	-3.211	-0.046

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