FMO DATABASE

FMODB ID: QVJRY

Calculation Name: 3U4V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U4V

Chain ID: A

ChEMBL ID:

UniProt ID: D2CVN6

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:

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1033239.513742
FMO2-HF: Nuclear repulsion	986148.409723
FMO2-HF: Total energy	-47091.104019
FMO2-MP2: Total energy	-47231.711857

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:199:ASN)

Summations of interaction energy for fragment #1(A:199: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.
-1.553	1.487	-0.004	-1.538	-1.499	0.006

Interaction energy analysis for fragmet #1(A:199:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.010

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	201	ASN	0	0.000	0.002	3.466	-3.239	-0.385	-0.003	-1.532	-1.320	0.006
4	A	202	ILE	0	-0.020	-0.001	5.968	0.649	0.649	0.000	0.000	0.000	0.000
5	A	203	GLY	0	0.032	0.019	7.959	0.285	0.285	0.000	0.000	0.000	0.000
6	A	204	SER	0	0.010	0.017	10.336	0.132	0.132	0.000	0.000	0.000	0.000
7	A	205	LEU	0	0.064	0.008	12.678	0.072	0.072	0.000	0.000	0.000	0.000
8	A	206	SER	0	0.048	0.027	14.957	0.088	0.088	0.000	0.000	0.000	0.000
9	A	207	ASP	-1	-0.819	-0.908	13.441	-0.829	-0.829	0.000	0.000	0.000	0.000
10	A	208	GLN	0	-0.095	-0.069	11.079	0.223	0.223	0.000	0.000	0.000	0.000
11	A	209	LEU	0	0.015	0.000	14.823	0.072	0.072	0.000	0.000	0.000	0.000
12	A	210	SER	0	-0.017	-0.007	18.012	0.043	0.043	0.000	0.000	0.000	0.000
13	A	211	LYS	1	0.851	0.963	12.540	0.548	0.548	0.000	0.000	0.000	0.000
14	A	212	GLN	0	0.045	0.015	18.586	0.026	0.026	0.000	0.000	0.000	0.000
15	A	213	THR	0	-0.002	-0.013	20.851	0.008	0.008	0.000	0.000	0.000	0.000
16	A	214	LEU	0	-0.068	-0.017	21.521	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	215	LEU	0	0.027	0.009	23.990	0.022	0.022	0.000	0.000	0.000	0.000
18	A	216	ILE	0	0.031	0.007	25.810	0.008	0.008	0.000	0.000	0.000	0.000
19	A	217	SER	0	-0.047	-0.016	26.841	0.006	0.006	0.000	0.000	0.000	0.000
20	A	218	GLN	0	0.004	0.004	26.116	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	219	LEU	0	-0.060	-0.010	21.409	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	220	GLN	0	0.036	0.005	22.891	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	221	VAL	0	0.012	-0.002	21.174	0.011	0.011	0.000	0.000	0.000	0.000
24	A	222	GLY	0	-0.005	0.005	18.669	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	223	LYS	1	0.915	0.984	18.502	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	224	ASN	0	0.028	0.005	14.061	0.034	0.034	0.000	0.000	0.000	0.000
27	A	225	ARG	1	1.024	1.012	11.296	-0.873	-0.873	0.000	0.000	0.000	0.000
28	A	226	PHE	0	0.005	0.011	7.587	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	227	SER	0	-0.071	-0.055	13.160	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	228	PHE	0	-0.045	-0.017	16.368	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	229	LYS	1	0.876	0.960	16.392	0.137	0.137	0.000	0.000	0.000	0.000
32	A	230	PHE	0	0.032	0.009	18.213	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	231	GLU	-1	-0.849	-0.923	20.217	0.021	0.021	0.000	0.000	0.000	0.000
34	A	232	GLY	0	0.012	0.013	22.898	0.007	0.007	0.000	0.000	0.000	0.000
35	A	233	ARG	1	0.859	0.931	24.524	-0.101	-0.101	0.000	0.000	0.000	0.000
36	A	234	VAL	0	-0.008	-0.004	23.731	0.014	0.014	0.000	0.000	0.000	0.000
37	A	235	VAL	0	0.021	0.007	26.524	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	236	TYR	0	0.012	0.002	27.430	0.004	0.004	0.000	0.000	0.000	0.000
39	A	237	LYS	1	0.860	0.916	22.984	-0.290	-0.290	0.000	0.000	0.000	0.000
40	A	238	SER	0	-0.005	0.013	24.694	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	239	SER	0	0.062	0.047	25.270	0.002	0.002	0.000	0.000	0.000	0.000
42	A	240	THR	0	-0.030	-0.010	21.346	0.022	0.022	0.000	0.000	0.000	0.000
43	A	241	PHE	0	-0.001	0.010	22.253	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	242	GLN	0	-0.048	-0.043	20.279	0.012	0.012	0.000	0.000	0.000	0.000
45	A	243	ASN	0	0.022	0.025	18.596	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	244	GLN	0	0.043	-0.003	22.410	0.019	0.019	0.000	0.000	0.000	0.000
47	A	245	GLN	0	-0.029	-0.010	18.484	0.032	0.032	0.000	0.000	0.000	0.000
48	A	246	ASP	-1	-0.851	-0.914	18.588	0.807	0.807	0.000	0.000	0.000	0.000
49	A	247	SER	0	-0.039	-0.010	15.940	0.139	0.139	0.000	0.000	0.000	0.000
50	A	248	LYS	1	0.964	0.974	16.968	-0.705	-0.705	0.000	0.000	0.000	0.000
51	A	249	TYR	0	-0.015	-0.023	16.959	0.132	0.132	0.000	0.000	0.000	0.000
52	A	250	PHE	0	-0.013	0.002	17.509	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	251	PHE	0	0.032	0.002	20.409	0.055	0.055	0.000	0.000	0.000	0.000
54	A	252	ILE	0	-0.008	0.000	21.426	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	253	THR	0	0.005	0.020	24.134	0.015	0.015	0.000	0.000	0.000	0.000
56	A	254	ALA	0	-0.030	-0.019	24.157	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	255	GLN	0	0.064	0.051	26.213	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	256	ASP	-1	-0.744	-0.886	26.983	0.087	0.087	0.000	0.000	0.000	0.000
59	A	257	ALA	0	0.018	-0.003	28.197	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	258	ASN	0	-0.038	-0.015	30.388	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	259	ASN	0	-0.058	-0.031	32.058	0.006	0.006	0.000	0.000	0.000	0.000
62	A	260	GLN	0	0.026	0.032	30.557	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	261	GLU	-1	-0.895	-0.972	29.213	0.157	0.157	0.000	0.000	0.000	0.000
64	A	262	ILE	0	-0.039	-0.013	23.626	0.002	0.002	0.000	0.000	0.000	0.000
65	A	263	ASN	0	-0.004	-0.001	25.241	0.002	0.002	0.000	0.000	0.000	0.000
66	A	264	MET	0	0.011	0.003	20.095	0.004	0.004	0.000	0.000	0.000	0.000
67	A	265	SER	0	-0.009	0.007	19.179	0.032	0.032	0.000	0.000	0.000	0.000
68	A	266	PHE	0	0.025	0.018	15.190	0.058	0.058	0.000	0.000	0.000	0.000
69	A	267	TRP	0	-0.066	-0.054	14.101	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	268	GLN	0	0.014	-0.014	11.024	0.572	0.572	0.000	0.000	0.000	0.000
71	A	269	LYS	1	0.963	0.994	10.224	-1.458	-1.458	0.000	0.000	0.000	0.000
72	A	270	VAL	0	0.040	0.032	13.334	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	271	ASP	-1	-0.902	-0.950	15.953	0.684	0.684	0.000	0.000	0.000	0.000
74	A	272	GLN	0	0.013	0.001	10.566	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	273	SER	0	-0.003	0.003	13.892	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	274	TYR	0	-0.062	-0.060	16.309	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	275	GLN	0	0.042	0.009	19.712	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	276	THR	0	-0.016	0.011	17.570	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	277	LEU	0	-0.012	0.021	18.818	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	278	LYS	1	0.958	0.985	22.281	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	279	VAL	0	0.044	0.014	26.029	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	280	GLY	0	-0.025	-0.008	28.762	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	281	GLN	0	-0.027	0.001	25.885	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	282	TYR	0	0.041	0.007	25.429	0.018	0.018	0.000	0.000	0.000	0.000
85	A	283	TYR	0	-0.033	-0.022	19.885	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	284	TYR	0	0.021	0.009	18.446	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	285	PHE	0	-0.011	-0.005	16.163	0.028	0.028	0.000	0.000	0.000	0.000
88	A	286	ILE	0	0.003	-0.010	11.876	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	287	GLY	0	0.091	0.037	11.203	0.105	0.105	0.000	0.000	0.000	0.000
90	A	288	GLY	0	-0.036	-0.002	12.144	0.184	0.184	0.000	0.000	0.000	0.000
91	A	289	GLU	-1	-0.973	-0.998	14.337	0.663	0.663	0.000	0.000	0.000	0.000
92	A	290	VAL	0	0.004	0.009	15.819	0.006	0.006	0.000	0.000	0.000	0.000
93	A	291	LYS	1	0.960	0.978	18.683	-0.566	-0.566	0.000	0.000	0.000	0.000
94	A	292	GLN	0	0.042	0.013	20.862	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	293	PHE	0	-0.054	-0.035	24.075	0.036	0.036	0.000	0.000	0.000	0.000
96	A	294	LYS	1	0.943	0.976	26.361	-0.287	-0.287	0.000	0.000	0.000	0.000
97	A	295	ASN	0	0.036	0.014	29.181	0.013	0.013	0.000	0.000	0.000	0.000
98	A	296	ASN	0	-0.012	0.002	28.522	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	297	LEU	0	0.055	0.020	24.037	0.021	0.021	0.000	0.000	0.000	0.000
100	A	298	GLU	-1	-0.918	-0.948	21.151	0.514	0.514	0.000	0.000	0.000	0.000
101	A	299	LEU	0	0.000	0.008	18.355	0.003	0.003	0.000	0.000	0.000	0.000
102	A	300	LYS	1	0.908	0.966	15.265	-0.923	-0.923	0.000	0.000	0.000	0.000
103	A	301	PHE	0	0.033	0.006	13.632	0.030	0.030	0.000	0.000	0.000	0.000
104	A	302	LYS	1	0.924	0.959	9.954	-1.900	-1.900	0.000	0.000	0.000	0.000
105	A	303	PHE	0	0.023	0.001	7.166	0.359	0.359	0.000	0.000	0.000	0.000
106	A	304	GLY	0	0.029	0.016	5.151	0.549	0.735	-0.001	-0.006	-0.179	0.000
107	A	305	ASP	-1	-0.905	-0.956	5.237	3.645	3.645	0.000	0.000	0.000	0.000
108	A	306	TYR	0	-0.089	-0.065	7.803	-0.692	-0.692	0.000	0.000	0.000	0.000
109	A	307	GLN	0	-0.019	-0.015	9.507	0.153	0.153	0.000	0.000	0.000	0.000
110	A	308	ILE	0	-0.024	-0.008	11.660	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	309	ILE	0	0.002	0.003	15.197	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	310	PRO	0	0.039	0.015	17.526	0.010	0.010	0.000	0.000	0.000	0.000
113	A	311	LYS	1	0.890	0.931	21.005	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	312	GLU	-1	-0.938	-0.963	23.804	0.038	0.038	0.000	0.000	0.000	0.000
115	A	313	THR	0	-0.079	-0.055	20.444	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	314	LEU	0	-0.039	-0.005	20.421	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:199:ASN)