FMO DATABASE

FMODB ID: LJ4M9

Calculation Name: 1UV7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UV7

Chain ID: A

ChEMBL ID:

UniProt ID: P41851

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-544243.949238
FMO2-HF: Nuclear repulsion	512351.737591
FMO2-HF: Total energy	-31892.211647
FMO2-MP2: Total energy	-31986.209511

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:86:GLN)

Summations of interaction energy for fragment #1(A:86:GLN)

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.
-8.802	-4.386	0.323	-1.794	-2.946	0.006

Interaction energy analysis for fragmet #1(A:86:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.030

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	88	LEU	0	0.081	0.036	3.837	-2.253	-0.839	-0.004	-0.577	-0.833	0.003
4	A	89	ASN	0	0.063	0.011	5.988	-0.292	-0.292	0.000	0.000	0.000	0.000
5	A	90	GLN	0	0.004	0.000	3.471	-1.196	-0.568	0.008	-0.237	-0.400	-0.001
6	A	91	VAL	0	0.015	0.032	3.135	-0.450	-0.026	0.082	-0.125	-0.381	0.000
7	A	92	ILE	0	0.039	0.017	5.635	0.149	0.149	0.000	0.000	0.000	0.000
8	A	93	THR	0	-0.022	-0.016	8.610	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	94	ASN	0	0.034	-0.002	5.437	0.340	0.340	0.000	0.000	0.000	0.000
10	A	95	SER	0	-0.004	0.015	9.259	0.098	0.098	0.000	0.000	0.000	0.000
11	A	96	THR	0	-0.013	-0.015	11.108	0.052	0.052	0.000	0.000	0.000	0.000
12	A	97	ARG	1	0.937	0.965	9.271	0.608	0.608	0.000	0.000	0.000	0.000
13	A	98	GLN	0	-0.025	0.002	12.067	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	99	PHE	0	-0.021	-0.015	13.670	0.036	0.036	0.000	0.000	0.000	0.000
15	A	100	ASN	0	-0.020	-0.001	17.054	0.040	0.040	0.000	0.000	0.000	0.000
16	A	101	ILE	0	-0.019	0.003	16.593	0.033	0.033	0.000	0.000	0.000	0.000
17	A	102	GLU	-1	-0.917	-0.955	17.889	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	103	LEU	0	-0.037	-0.024	13.644	0.041	0.041	0.000	0.000	0.000	0.000
19	A	104	ILE	0	-0.024	0.001	18.029	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	105	ARG	1	0.943	0.968	17.933	-0.255	-0.255	0.000	0.000	0.000	0.000
21	A	106	VAL	0	0.012	0.015	12.335	0.022	0.022	0.000	0.000	0.000	0.000
22	A	107	GLN	0	-0.041	-0.034	15.487	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	108	PRO	0	0.044	-0.001	11.839	0.074	0.074	0.000	0.000	0.000	0.000
24	A	109	ARG	1	0.890	0.950	13.183	-0.648	-0.648	0.000	0.000	0.000	0.000
25	A	110	GLY	0	0.027	0.036	10.853	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	111	GLU	-1	-0.861	-0.944	8.679	2.674	2.674	0.000	0.000	0.000	0.000
27	A	112	MET	0	-0.009	0.013	10.298	0.013	0.013	0.000	0.000	0.000	0.000
28	A	113	MET	0	-0.031	-0.002	10.403	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	114	GLN	0	-0.008	0.003	13.798	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	115	VAL	0	-0.013	-0.013	14.175	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	116	TRP	0	-0.005	-0.006	17.126	0.015	0.015	0.000	0.000	0.000	0.000
32	A	117	ILE	0	0.022	-0.006	17.919	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	118	GLN	0	0.058	0.024	20.778	0.022	0.022	0.000	0.000	0.000	0.000
34	A	119	PRO	0	-0.041	-0.019	23.576	0.002	0.002	0.000	0.000	0.000	0.000
35	A	120	LEU	0	0.033	0.026	21.021	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	121	PRO	0	0.057	0.031	25.180	0.018	0.018	0.000	0.000	0.000	0.000
37	A	122	PHE	0	0.040	0.012	24.771	0.002	0.002	0.000	0.000	0.000	0.000
38	A	123	SER	0	0.018	0.006	24.334	0.013	0.013	0.000	0.000	0.000	0.000
39	A	124	GLN	0	0.008	-0.001	20.442	0.015	0.015	0.000	0.000	0.000	0.000
40	A	125	LEU	0	0.023	0.014	19.585	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	126	VAL	0	-0.005	-0.006	19.488	0.026	0.026	0.000	0.000	0.000	0.000
42	A	127	SER	0	0.015	0.005	19.606	0.013	0.013	0.000	0.000	0.000	0.000
43	A	128	TRP	0	-0.034	-0.015	12.849	0.023	0.023	0.000	0.000	0.000	0.000
44	A	129	ILE	0	0.017	-0.005	14.837	0.030	0.030	0.000	0.000	0.000	0.000
45	A	130	ALA	0	0.019	0.025	15.490	0.086	0.086	0.000	0.000	0.000	0.000
46	A	131	TYR	0	0.025	-0.001	9.905	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	132	LEU	0	-0.023	-0.016	9.809	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	133	GLN	0	-0.002	-0.003	11.114	0.294	0.294	0.000	0.000	0.000	0.000
49	A	134	GLU	-1	-0.983	-0.981	12.537	0.133	0.133	0.000	0.000	0.000	0.000
50	A	135	ARG	1	0.873	0.931	10.788	0.328	0.328	0.000	0.000	0.000	0.000
51	A	136	GLN	0	-0.066	-0.036	5.657	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	137	GLY	0	0.018	0.032	6.913	1.123	1.123	0.000	0.000	0.000	0.000
53	A	138	VAL	0	-0.089	-0.047	8.194	0.562	0.562	0.000	0.000	0.000	0.000
54	A	139	SER	0	0.041	0.017	10.142	-0.397	-0.397	0.000	0.000	0.000	0.000
55	A	140	VAL	0	-0.014	-0.013	13.508	0.055	0.055	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.965	-0.974	15.877	0.877	0.877	0.000	0.000	0.000	0.000
57	A	142	ALA	0	-0.002	-0.009	17.709	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	143	ILE	0	-0.030	-0.025	20.384	0.007	0.007	0.000	0.000	0.000	0.000
59	A	144	ASP	-1	-0.955	-0.967	22.650	0.222	0.222	0.000	0.000	0.000	0.000
60	A	145	ILE	0	-0.016	-0.014	23.688	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	146	ASP	-1	-0.809	-0.901	27.025	0.160	0.160	0.000	0.000	0.000	0.000
62	A	147	ARG	1	0.897	0.935	29.861	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	148	GLY	0	0.069	0.055	31.444	0.005	0.005	0.000	0.000	0.000	0.000
64	A	149	LYS	1	0.806	0.895	31.017	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	150	VAL	0	0.023	-0.003	30.656	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	151	ASN	0	0.001	-0.005	33.131	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	152	GLY	0	0.032	0.035	32.726	0.006	0.006	0.000	0.000	0.000	0.000
68	A	153	VAL	0	-0.067	-0.031	28.173	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	154	VAL	0	-0.022	-0.017	25.852	0.006	0.006	0.000	0.000	0.000	0.000
70	A	155	GLU	-1	-0.821	-0.914	26.821	0.097	0.097	0.000	0.000	0.000	0.000
71	A	156	VAL	0	-0.008	-0.002	21.152	0.013	0.013	0.000	0.000	0.000	0.000
72	A	157	LYS	1	0.935	0.972	24.406	-0.176	-0.176	0.000	0.000	0.000	0.000
73	A	158	ARG	1	0.924	0.956	22.608	-0.337	-0.337	0.000	0.000	0.000	0.000
74	A	159	LEU	0	0.047	0.026	17.022	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	160	GLN	0	-0.049	-0.020	17.125	0.047	0.047	0.000	0.000	0.000	0.000
76	A	161	LEU	0	0.023	0.017	12.507	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	162	LYS	1	1.009	0.987	11.662	-1.455	-1.455	0.000	0.000	0.000	0.000
78	A	163	ARG	1	0.899	0.939	3.031	-9.349	-7.399	0.237	-0.855	-1.332	0.004
79	A	164	GLY	0	-0.015	0.008	8.076	0.219	0.219	0.000	0.000	0.000	0.000
80	A	165	GLY	0	-0.023	-0.001	6.135	0.398	0.398	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:GLN)