FMO DATABASE

FMODB ID: 4J82N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1035173.281352
FMO2-HF: Nuclear repulsion	988081.571571
FMO2-HF: Total energy	-47091.709781
FMO2-MP2: Total energy	-47232.36265

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.
-0.121	2.131	-0.007	-0.977	-1.267	0.004

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 : 0.020 / q_NPA : 0.004

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	0.028	0.013	3.780	-0.366	1.581	-0.005	-0.964	-0.978	0.004
4	A	202	ILE	0	-0.019	-0.001	5.937	0.595	0.595	0.000	0.000	0.000	0.000
5	A	203	GLY	0	0.011	0.013	7.973	0.321	0.321	0.000	0.000	0.000	0.000
6	A	204	SER	0	0.002	-0.030	9.999	0.279	0.279	0.000	0.000	0.000	0.000
7	A	205	LEU	0	0.058	0.004	12.400	0.030	0.030	0.000	0.000	0.000	0.000
8	A	206	SER	0	0.068	0.042	14.670	0.044	0.044	0.000	0.000	0.000	0.000
9	A	207	ASP	-1	-0.805	-0.856	13.135	-0.667	-0.667	0.000	0.000	0.000	0.000
10	A	208	GLN	0	-0.062	-0.025	10.447	0.158	0.158	0.000	0.000	0.000	0.000
11	A	209	LEU	0	0.044	0.012	14.362	0.030	0.030	0.000	0.000	0.000	0.000
12	A	210	SER	0	-0.018	-0.010	17.741	0.016	0.016	0.000	0.000	0.000	0.000
13	A	211	LYS	1	0.809	0.932	12.197	0.532	0.532	0.000	0.000	0.000	0.000
14	A	212	GLN	0	0.032	0.012	18.038	0.048	0.048	0.000	0.000	0.000	0.000
15	A	213	THR	0	0.024	0.000	20.375	0.013	0.013	0.000	0.000	0.000	0.000
16	A	214	LEU	0	-0.067	-0.020	21.103	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	215	LEU	0	0.030	0.018	23.470	0.036	0.036	0.000	0.000	0.000	0.000
18	A	216	ILE	0	-0.001	-0.012	25.371	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	217	SER	0	-0.036	-0.013	26.435	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	218	GLN	0	0.002	0.007	25.641	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	219	LEU	0	-0.047	-0.003	21.012	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	220	GLN	0	0.014	-0.003	22.569	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	221	VAL	0	0.007	-0.011	21.299	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	222	GLY	0	-0.005	0.009	18.098	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	223	LYS	1	0.878	0.959	18.025	0.074	0.074	0.000	0.000	0.000	0.000
26	A	224	ASN	0	0.028	0.010	13.761	0.053	0.053	0.000	0.000	0.000	0.000
27	A	225	ARG	1	0.907	0.945	10.385	-0.507	-0.507	0.000	0.000	0.000	0.000
28	A	226	PHE	0	0.012	0.013	7.609	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	227	SER	0	-0.074	-0.045	12.910	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	228	PHE	0	-0.049	-0.036	15.995	0.028	0.028	0.000	0.000	0.000	0.000
31	A	229	LYS	1	0.825	0.922	15.815	0.025	0.025	0.000	0.000	0.000	0.000
32	A	230	PHE	0	0.040	0.012	17.630	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	231	GLU	-1	-0.788	-0.900	19.632	0.147	0.147	0.000	0.000	0.000	0.000
34	A	232	GLY	0	0.013	0.011	22.374	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	233	ARG	1	0.872	0.942	24.134	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	234	VAL	0	-0.009	-0.002	23.406	0.001	0.001	0.000	0.000	0.000	0.000
37	A	235	VAL	0	-0.017	-0.015	26.147	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	236	TYR	0	0.019	0.002	27.123	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	237	LYS	1	0.843	0.913	22.319	-0.533	-0.533	0.000	0.000	0.000	0.000
40	A	238	SER	0	-0.018	0.007	24.222	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	239	SER	0	0.072	0.046	25.073	0.015	0.015	0.000	0.000	0.000	0.000
42	A	240	THR	0	-0.022	-0.001	20.647	0.023	0.023	0.000	0.000	0.000	0.000
43	A	241	PHE	0	-0.009	-0.001	21.944	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	242	GLN	0	-0.049	-0.038	19.966	0.052	0.052	0.000	0.000	0.000	0.000
45	A	243	ASN	0	0.039	0.027	18.899	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	244	GLN	0	0.036	0.005	22.481	0.025	0.025	0.000	0.000	0.000	0.000
47	A	245	GLN	0	-0.036	-0.015	19.040	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	246	ASP	-1	-0.819	-0.898	18.381	0.927	0.927	0.000	0.000	0.000	0.000
49	A	247	SER	0	-0.017	0.009	16.103	0.150	0.150	0.000	0.000	0.000	0.000
50	A	248	LYS	1	0.930	0.945	17.234	-0.903	-0.903	0.000	0.000	0.000	0.000
51	A	249	TYR	0	-0.015	-0.021	16.616	0.149	0.149	0.000	0.000	0.000	0.000
52	A	250	PHE	0	-0.019	-0.004	16.782	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	251	PHE	0	0.022	0.003	20.019	0.041	0.041	0.000	0.000	0.000	0.000
54	A	252	ILE	0	-0.002	0.003	20.671	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	253	THR	0	0.004	0.002	23.694	0.001	0.001	0.000	0.000	0.000	0.000
56	A	254	ALA	0	-0.025	-0.013	23.736	0.007	0.007	0.000	0.000	0.000	0.000
57	A	255	GLN	0	0.039	0.022	25.770	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	256	ASP	-1	-0.740	-0.880	26.647	0.132	0.132	0.000	0.000	0.000	0.000
59	A	257	ALA	0	0.007	-0.009	27.869	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	258	ASN	0	-0.023	-0.006	30.111	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	259	ASN	0	-0.070	-0.032	31.690	0.001	0.001	0.000	0.000	0.000	0.000
62	A	260	GLN	0	0.018	0.027	30.054	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	261	GLU	-1	-0.823	-0.933	28.733	0.221	0.221	0.000	0.000	0.000	0.000
64	A	262	ILE	0	-0.037	-0.011	23.260	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	263	ASN	0	0.011	0.018	24.991	0.020	0.020	0.000	0.000	0.000	0.000
66	A	264	MET	0	-0.018	-0.008	19.653	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	265	SER	0	-0.001	-0.012	19.267	0.040	0.040	0.000	0.000	0.000	0.000
68	A	266	PHE	0	0.011	0.007	14.619	0.062	0.062	0.000	0.000	0.000	0.000
69	A	267	TRP	0	-0.045	-0.041	13.952	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	268	GLN	0	0.016	-0.016	11.542	0.552	0.552	0.000	0.000	0.000	0.000
71	A	269	LYS	1	0.937	0.978	10.095	-1.839	-1.839	0.000	0.000	0.000	0.000
72	A	270	VAL	0	0.039	0.041	12.823	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	271	ASP	-1	-0.868	-0.946	14.757	1.425	1.425	0.000	0.000	0.000	0.000
74	A	272	GLN	0	-0.053	-0.026	10.931	0.184	0.184	0.000	0.000	0.000	0.000
75	A	273	SER	0	0.014	-0.006	13.040	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	274	TYR	0	-0.057	-0.048	15.668	-0.140	-0.140	0.000	0.000	0.000	0.000
77	A	275	GLN	0	0.040	0.010	19.097	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	276	THR	0	0.016	0.023	17.167	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	277	LEU	0	-0.026	0.025	18.143	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	278	LYS	1	0.862	0.906	21.699	-0.403	-0.403	0.000	0.000	0.000	0.000
81	A	279	VAL	0	0.031	0.011	25.542	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	280	GLY	0	-0.028	-0.004	28.359	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	281	GLN	0	-0.025	-0.020	25.699	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	282	TYR	0	0.038	0.008	25.274	0.015	0.015	0.000	0.000	0.000	0.000
85	A	283	TYR	0	-0.050	-0.042	19.738	0.003	0.003	0.000	0.000	0.000	0.000
86	A	284	TYR	0	-0.019	-0.023	18.125	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	285	PHE	0	-0.001	-0.006	15.605	0.091	0.091	0.000	0.000	0.000	0.000
88	A	286	ILE	0	-0.011	-0.007	11.855	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	287	GLY	0	0.092	0.034	10.343	0.200	0.200	0.000	0.000	0.000	0.000
90	A	288	GLY	0	-0.029	-0.006	11.246	0.194	0.194	0.000	0.000	0.000	0.000
91	A	289	GLU	-1	-0.808	-0.900	13.869	0.479	0.479	0.000	0.000	0.000	0.000
92	A	290	VAL	0	0.029	0.023	15.373	0.043	0.043	0.000	0.000	0.000	0.000
93	A	291	LYS	1	0.833	0.901	18.724	-0.434	-0.434	0.000	0.000	0.000	0.000
94	A	292	GLN	0	0.034	0.010	20.500	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	293	PHE	0	-0.025	-0.024	23.730	0.035	0.035	0.000	0.000	0.000	0.000
96	A	294	LYS	1	0.960	0.979	26.307	-0.211	-0.211	0.000	0.000	0.000	0.000
97	A	295	ASN	0	0.043	0.034	29.356	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	296	ASN	0	-0.010	0.007	28.655	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	297	LEU	0	0.043	0.009	24.200	0.008	0.008	0.000	0.000	0.000	0.000
100	A	298	GLU	-1	-0.833	-0.879	20.662	0.487	0.487	0.000	0.000	0.000	0.000
101	A	299	LEU	0	0.005	0.010	17.571	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	300	LYS	1	0.822	0.910	14.567	-0.729	-0.729	0.000	0.000	0.000	0.000
103	A	301	PHE	0	0.030	0.007	13.044	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	302	LYS	1	0.930	0.969	9.054	-2.106	-2.106	0.000	0.000	0.000	0.000
105	A	303	PHE	0	-0.007	-0.010	6.706	0.358	0.358	0.000	0.000	0.000	0.000
106	A	304	GLY	0	0.044	0.018	4.574	0.484	0.718	-0.001	-0.012	-0.221	0.000
107	A	305	ASP	-1	-0.893	-0.942	4.936	1.470	1.541	-0.001	-0.001	-0.068	0.000
108	A	306	TYR	0	-0.034	-0.006	7.565	-0.839	-0.839	0.000	0.000	0.000	0.000
109	A	307	GLN	0	-0.017	-0.018	8.667	0.616	0.616	0.000	0.000	0.000	0.000
110	A	308	ILE	0	-0.027	-0.017	11.062	-0.127	-0.127	0.000	0.000	0.000	0.000
111	A	309	ILE	0	0.013	0.010	14.814	0.017	0.017	0.000	0.000	0.000	0.000
112	A	310	PRO	0	0.042	0.021	17.335	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	311	LYS	1	0.868	0.932	20.758	-0.164	-0.164	0.000	0.000	0.000	0.000
114	A	312	GLU	-1	-0.836	-0.877	23.591	0.330	0.330	0.000	0.000	0.000	0.000
115	A	313	THR	0	-0.074	-0.047	20.376	0.004	0.004	0.000	0.000	0.000	0.000
116	A	314	LEU	0	-0.028	-0.001	20.202	-0.027	-0.027	0.000	0.000	0.000	0.000

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