FMO DATABASE

FMODB ID: K9KR3

Calculation Name: 4XUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y2H2

Base Structure: X-ray

Registration Date: 2023-06-22

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1729985.249838
FMO2-HF: Nuclear repulsion	1660967.568359
FMO2-HF: Total energy	-69017.68148
FMO2-MP2: Total energy	-69216.335272

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:1:SER)

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

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.
-1.249	1.483	-0.015	-1.51	-1.207	0.004

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.011

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	3	SER	0	0.047	0.025	3.759	-0.295	2.437	-0.015	-1.510	-1.207	0.004
4	A	4	HIS	0	0.028	-0.004	6.334	-0.166	-0.166	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.059	0.019	8.743	-0.073	-0.073	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.908	-0.959	7.410	-1.039	-1.039	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.053	-0.020	7.323	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.027	0.017	9.069	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.034	0.016	12.388	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.034	-0.010	9.267	0.052	0.052	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.010	-0.025	12.634	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.023	0.020	14.505	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.022	-0.006	14.096	0.042	0.042	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.040	-0.021	15.450	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.034	0.013	17.501	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.011	0.005	20.199	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.926	0.974	19.963	0.123	0.123	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.057	-0.036	19.289	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.050	-0.011	23.126	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.019	-0.007	25.814	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.005	0.007	27.018	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.923	-0.961	26.291	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.974	-0.988	28.075	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.781	-0.832	30.366	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.926	0.949	28.244	0.094	0.094	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.017	0.002	27.820	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.077	-0.036	29.764	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.016	0.002	31.878	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.001	0.004	31.404	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.026	-0.018	32.381	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.021	0.018	32.527	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.083	-0.052	34.358	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.019	0.022	37.671	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.868	-0.945	40.442	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.164	-0.081	42.991	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.798	-0.872	46.397	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.044	-0.019	47.861	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.052	0.033	45.882	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.078	-0.050	48.611	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.013	0.014	44.862	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.871	-0.949	48.050	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.044	-0.011	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.072	-0.042	47.965	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.044	-0.044	47.699	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.966	0.988	42.486	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.899	-0.942	40.394	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.052	0.038	39.657	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.858	-0.926	34.788	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.029	-0.029	36.653	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.058	-0.016	29.790	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.001	0.007	34.129	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.031	-0.026	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.005	-0.002	33.362	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.016	-0.012	32.483	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.045	0.013	33.581	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.015	-0.012	35.679	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.002	-0.001	35.734	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.022	0.011	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.067	-0.073	32.931	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.018	0.007	35.732	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.020	-0.006	33.510	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.000	-0.001	35.447	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.023	-0.025	29.989	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.885	-0.952	35.254	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.912	-0.942	35.874	0.027	0.027	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.960	-0.975	36.688	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.166	-0.069	31.081	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.846	-0.922	28.993	0.047	0.047	0.000	0.000	0.000	0.000
69	A	69	LYN	0	-0.118	-0.098	29.462	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.056	-0.028	31.141	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.014	0.036	33.623	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.067	-0.041	36.727	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.011	-0.004	31.666	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.038	-0.037	36.400	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.847	0.938	34.360	0.032	0.032	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.050	-0.026	37.125	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.000	-0.002	39.579	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.073	0.025	38.873	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.915	-0.963	42.238	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.055	-0.025	44.474	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.015	0.014	43.008	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.920	-0.981	46.156	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.935	0.957	49.470	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.019	0.024	44.878	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.897	-0.934	49.006	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.031	0.016	46.942	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.021	0.006	50.641	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.064	-0.041	51.648	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.768	-0.889	50.554	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.020	-0.008	51.510	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.011	0.008	54.275	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.000	-0.006	55.332	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.032	-0.024	58.234	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	0.010	58.664	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.927	0.946	58.178	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.007	0.024	54.675	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.848	0.927	51.184	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.071	0.035	47.889	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.028	-0.024	48.512	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	MET	0	0.019	0.014	42.582	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.826	0.910	46.100	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.008	-0.003	41.954	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.047	-0.042	46.493	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.021	-0.035	45.421	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.850	0.931	47.689	0.014	0.014	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.016	-0.011	44.513	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.941	0.970	46.007	0.009	0.009	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.943	-0.968	49.830	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.005	0.012	51.876	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.053	0.030	51.687	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.026	-0.022	53.091	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.003	0.016	48.066	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.002	-0.017	47.635	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.050	0.055	42.555	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.020	-0.049	45.367	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.051	0.044	40.281	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.974	0.978	42.754	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.055	0.025	40.282	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.037	0.031	36.379	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.017	-0.007	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.932	0.946	38.496	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.021	0.009	41.709	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.010	-0.012	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-1.004	-0.991	48.054	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.935	-0.961	45.920	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.912	-0.959	47.315	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.040	0.005	44.894	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.941	0.970	44.968	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.864	-0.931	45.285	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.031	-0.021	39.755	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.010	-0.006	41.749	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.052	-0.034	43.904	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.018	-0.009	40.705	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.004	0.004	38.505	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.002	-0.016	40.841	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.840	-0.913	43.794	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.029	0.004	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.010	-0.005	39.514	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.056	-0.028	41.656	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.019	0.005	40.278	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.030	-0.021	37.945	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.879	0.947	40.643	0.022	0.022	0.000	0.000	0.000	0.000
143	A	144	GLN	0	-0.039	-0.027	43.425	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.072	-0.019	40.939	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	MET	0	-0.088	-0.026	40.796	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.020	-0.005	43.090	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.054	-0.019	46.503	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.812	-0.917	48.313	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.061	-0.027	45.141	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.014	0.014	49.024	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.041	0.019	46.988	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.057	-0.037	50.791	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.885	-0.924	52.946	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.840	0.918	54.708	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.938	0.963	55.547	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.035	0.032	51.064	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.945	-0.981	55.461	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.029	0.016	55.742	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.865	0.930	55.698	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.074	0.042	52.567	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.008	0.000	49.336	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.821	0.905	51.392	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.007	0.010	48.840	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.072	0.067	43.847	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.921	-0.962	44.113	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.798	-0.890	38.791	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.078	-0.040	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.035	0.025	33.972	-0.003	-0.003	0.000	0.000	0.000	0.000

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