FMO DATABASE

FMODB ID: 223RR

Calculation Name: 4DHX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DHX

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NPA8

Base Structure: X-ray

Registration Date: 2023-06-19

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-574188.746969
FMO2-HF: Nuclear repulsion	537837.321681
FMO2-HF: Total energy	-36351.425288
FMO2-MP2: Total energy	-36457.629139

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(B:9:ASP)

Summations of interaction energy for fragment #1(B:9:ASP)

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.
-230.24	-236.333	36.857	-15.45	-15.315	0.168

Interaction energy analysis for fragmet #1(B:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.748 / q_NPA : -0.873

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	B	11	GLN	0	-0.014	-0.019	1.770	-53.291	-55.626	21.687	-9.736	-9.616	0.101
4	B	12	MET	0	0.035	0.007	1.738	-37.624	-42.089	15.149	-5.424	-5.260	0.064
5	B	13	ARG	1	0.925	0.964	3.737	-53.895	-53.188	0.021	-0.290	-0.439	0.003
6	B	14	ALA	0	0.000	0.004	5.669	-7.506	-7.506	0.000	0.000	0.000	0.000
7	B	15	ALA	0	0.033	0.021	6.432	-5.613	-5.613	0.000	0.000	0.000	0.000
8	B	16	ILE	0	0.023	0.009	7.750	-4.543	-4.543	0.000	0.000	0.000	0.000
9	B	17	ASN	0	-0.023	-0.009	9.533	-4.681	-4.681	0.000	0.000	0.000	0.000
10	B	18	GLN	0	-0.025	-0.031	10.982	-1.457	-1.457	0.000	0.000	0.000	0.000
11	B	19	LYS	1	0.924	0.952	12.207	-21.276	-21.276	0.000	0.000	0.000	0.000
12	B	20	LEU	0	-0.017	0.004	13.076	-1.744	-1.744	0.000	0.000	0.000	0.000
13	B	21	ILE	0	-0.052	-0.016	15.012	-1.399	-1.399	0.000	0.000	0.000	0.000
14	B	22	GLU	-1	-0.823	-0.881	16.285	17.244	17.244	0.000	0.000	0.000	0.000
15	B	23	THR	0	-0.014	-0.024	17.702	-0.967	-0.967	0.000	0.000	0.000	0.000
16	B	24	GLY	0	0.019	0.020	20.144	-0.746	-0.746	0.000	0.000	0.000	0.000
17	B	25	GLU	-1	-0.806	-0.872	18.669	13.846	13.846	0.000	0.000	0.000	0.000
18	B	26	ARG	1	0.892	0.929	14.785	-19.911	-19.911	0.000	0.000	0.000	0.000
19	B	27	GLU	-1	-0.785	-0.867	19.293	13.053	13.053	0.000	0.000	0.000	0.000
20	B	28	ARG	1	0.910	0.921	22.888	-13.414	-13.414	0.000	0.000	0.000	0.000
21	B	29	LEU	0	-0.011	-0.009	18.686	-0.426	-0.426	0.000	0.000	0.000	0.000
22	B	30	LYS	1	0.776	0.873	22.175	-13.592	-13.592	0.000	0.000	0.000	0.000
23	B	31	GLU	-1	-0.956	-0.980	23.372	10.549	10.549	0.000	0.000	0.000	0.000
24	B	32	LEU	0	0.023	0.005	25.066	-0.398	-0.398	0.000	0.000	0.000	0.000
25	B	33	LEU	0	-0.017	-0.009	20.560	-0.333	-0.333	0.000	0.000	0.000	0.000
26	B	34	ARG	1	0.922	0.960	25.260	-11.616	-11.616	0.000	0.000	0.000	0.000
27	B	35	ALA	0	0.025	0.020	27.911	-0.374	-0.374	0.000	0.000	0.000	0.000
28	B	36	LYS	1	0.861	0.912	27.636	-10.068	-10.068	0.000	0.000	0.000	0.000
29	B	37	LEU	0	-0.004	-0.007	24.997	-0.222	-0.222	0.000	0.000	0.000	0.000
30	B	38	ILE	0	-0.031	-0.019	29.451	-0.245	-0.245	0.000	0.000	0.000	0.000
31	B	39	GLU	-1	-0.827	-0.884	32.589	9.090	9.090	0.000	0.000	0.000	0.000
32	B	40	CYS	0	-0.101	-0.039	30.562	-0.142	-0.142	0.000	0.000	0.000	0.000
33	B	41	GLY	0	0.063	0.031	33.344	-0.089	-0.089	0.000	0.000	0.000	0.000
34	B	42	TRP	0	-0.028	-0.029	26.427	-0.083	-0.083	0.000	0.000	0.000	0.000
35	B	43	LYS	1	0.991	0.985	31.984	-9.257	-9.257	0.000	0.000	0.000	0.000
36	B	44	ASP	-1	-0.814	-0.912	32.883	8.193	8.193	0.000	0.000	0.000	0.000
37	B	45	GLN	0	0.007	0.004	33.454	-0.091	-0.091	0.000	0.000	0.000	0.000
38	B	46	LEU	0	-0.033	0.005	29.475	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	47	LYS	1	0.845	0.919	33.863	-8.300	-8.300	0.000	0.000	0.000	0.000
40	B	48	ALA	0	0.011	0.008	37.182	-0.154	-0.154	0.000	0.000	0.000	0.000
41	B	49	HIS	0	-0.007	-0.006	33.378	-0.332	-0.332	0.000	0.000	0.000	0.000
42	B	50	CYS	0	-0.027	-0.016	35.267	0.012	0.012	0.000	0.000	0.000	0.000
43	B	51	LYS	1	0.903	0.943	37.651	-7.123	-7.123	0.000	0.000	0.000	0.000
44	B	52	GLU	-1	-0.816	-0.897	40.689	6.903	6.903	0.000	0.000	0.000	0.000
45	B	53	VAL	0	0.021	0.012	36.662	-0.109	-0.109	0.000	0.000	0.000	0.000
46	B	54	ILE	0	-0.017	-0.016	39.969	-0.068	-0.068	0.000	0.000	0.000	0.000
47	B	55	LYS	1	0.754	0.878	42.055	-7.052	-7.052	0.000	0.000	0.000	0.000
48	B	56	GLU	-1	-0.883	-0.939	42.256	6.858	6.858	0.000	0.000	0.000	0.000
49	B	57	LYS	1	0.832	0.921	37.435	-8.362	-8.362	0.000	0.000	0.000	0.000
50	B	58	GLY	0	0.073	0.045	43.072	-0.095	-0.095	0.000	0.000	0.000	0.000
51	B	59	LEU	0	-0.038	-0.049	43.513	0.137	0.137	0.000	0.000	0.000	0.000
52	B	60	GLU	-1	-0.953	-0.963	45.016	6.489	6.489	0.000	0.000	0.000	0.000
53	B	61	HIS	0	-0.046	-0.018	43.654	0.107	0.107	0.000	0.000	0.000	0.000
54	B	62	VAL	0	-0.076	-0.015	38.650	0.204	0.204	0.000	0.000	0.000	0.000
55	B	63	THR	0	0.018	-0.021	36.164	0.068	0.068	0.000	0.000	0.000	0.000
56	B	64	VAL	0	-0.009	-0.030	32.895	0.036	0.036	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.878	-0.941	31.308	10.243	10.243	0.000	0.000	0.000	0.000
58	B	66	ASP	-1	-0.814	-0.871	32.077	8.952	8.952	0.000	0.000	0.000	0.000
59	B	67	LEU	0	-0.020	-0.004	34.025	0.090	0.090	0.000	0.000	0.000	0.000
60	B	68	VAL	0	-0.015	-0.014	28.178	0.184	0.184	0.000	0.000	0.000	0.000
61	B	69	ALA	0	-0.005	0.014	29.327	0.356	0.356	0.000	0.000	0.000	0.000
62	B	70	GLU	-1	-0.830	-0.912	30.182	9.000	9.000	0.000	0.000	0.000	0.000
63	B	71	ILE	0	-0.032	-0.025	30.532	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	72	THR	0	-0.058	-0.044	24.930	0.287	0.287	0.000	0.000	0.000	0.000
65	B	73	PRO	0	-0.044	-0.026	26.573	0.407	0.407	0.000	0.000	0.000	0.000
66	B	74	LYS	1	0.961	0.995	27.369	-8.906	-8.906	0.000	0.000	0.000	0.000
67	B	75	GLY	0	0.048	0.012	28.147	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	76	ARG	1	0.929	0.959	21.043	-13.142	-13.142	0.000	0.000	0.000	0.000
69	B	77	ALA	0	-0.026	-0.009	24.398	0.282	0.282	0.000	0.000	0.000	0.000
70	B	78	LEU	0	0.013	0.013	26.598	-0.226	-0.226	0.000	0.000	0.000	0.000
71	B	79	VAL	0	-0.028	0.001	22.724	-0.147	-0.147	0.000	0.000	0.000	0.000
72	B	80	PRO	0	0.062	0.018	25.025	0.246	0.246	0.000	0.000	0.000	0.000
73	B	81	ASP	-1	-0.813	-0.926	23.123	12.532	12.532	0.000	0.000	0.000	0.000
74	B	82	SER	0	-0.009	0.005	23.617	0.426	0.426	0.000	0.000	0.000	0.000
75	B	83	VAL	0	0.065	0.023	23.749	0.283	0.283	0.000	0.000	0.000	0.000
76	B	84	LYS	1	0.819	0.925	19.808	-12.004	-12.004	0.000	0.000	0.000	0.000
77	B	85	LYS	1	0.957	0.980	19.338	-11.400	-11.400	0.000	0.000	0.000	0.000
78	B	86	GLU	-1	-0.848	-0.910	20.504	12.134	12.134	0.000	0.000	0.000	0.000
79	B	87	LEU	0	0.022	0.012	17.507	0.355	0.355	0.000	0.000	0.000	0.000
80	B	88	LEU	0	0.001	0.003	13.754	0.743	0.743	0.000	0.000	0.000	0.000
81	B	89	GLN	0	0.047	0.014	16.394	1.188	1.188	0.000	0.000	0.000	0.000
82	B	90	ARG	1	0.839	0.919	19.089	-12.463	-12.463	0.000	0.000	0.000	0.000
83	B	91	ILE	0	0.027	0.014	12.776	0.277	0.277	0.000	0.000	0.000	0.000
84	B	92	ARG	1	0.925	0.963	14.547	-16.007	-16.007	0.000	0.000	0.000	0.000
85	B	93	THR	0	-0.017	-0.016	15.816	-0.030	-0.030	0.000	0.000	0.000	0.000
86	B	94	PHE	0	0.017	0.004	14.096	-0.155	-0.155	0.000	0.000	0.000	0.000
87	B	95	LEU	0	0.004	-0.010	10.992	0.458	0.458	0.000	0.000	0.000	0.000
88	B	96	ALA	0	-0.010	-0.009	14.664	0.193	0.193	0.000	0.000	0.000	0.000
89	B	97	GLN	0	-0.063	-0.021	17.292	-0.744	-0.744	0.000	0.000	0.000	0.000
90	B	98	HIS	0	-0.051	-0.022	15.097	-0.866	-0.866	0.000	0.000	0.000	0.000
91	B	99	ALA	0	-0.041	-0.003	12.215	1.066	1.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:9:ASP)