FMO DATABASE

FMODB ID: 9G9N2

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	OptHSide
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	-544570.568202
FMO2-HF: Nuclear repulsion	512677.64505
FMO2-HF: Total energy	-31892.923152
FMO2-MP2: Total energy	-31986.87946

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.
-15.226	-10.528	1.894	-2.394	-4.196	0.011

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 : 0.086 / q_NPA : 0.033

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	88	LEU	0	0.082	0.034	3.837	-1.855	-0.484	-0.004	-0.542	-0.825	0.002
4	A	89	ASN	0	0.055	0.010	6.097	-0.477	-0.477	0.000	0.000	0.000	0.000
5	A	90	GLN	0	0.011	0.005	3.342	-1.385	-0.569	0.027	-0.341	-0.501	-0.003
6	A	91	VAL	0	0.005	0.022	3.162	-0.562	-0.121	0.069	-0.111	-0.399	0.000
7	A	92	ILE	0	0.035	0.015	5.758	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	93	THR	0	-0.010	-0.005	8.575	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	94	ASN	0	0.009	-0.003	5.555	0.171	0.171	0.000	0.000	0.000	0.000
10	A	95	SER	0	0.010	0.021	9.229	0.000	0.000	0.000	0.000	0.000	0.000
11	A	96	THR	0	-0.024	-0.017	11.203	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	97	ARG	1	0.953	0.961	8.967	0.169	0.169	0.000	0.000	0.000	0.000
13	A	98	GLN	0	-0.002	0.021	11.950	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	99	PHE	0	-0.019	-0.016	13.968	0.007	0.007	0.000	0.000	0.000	0.000
15	A	100	ASN	0	-0.041	-0.009	17.137	0.019	0.019	0.000	0.000	0.000	0.000
16	A	101	ILE	0	-0.011	0.007	16.791	0.015	0.015	0.000	0.000	0.000	0.000
17	A	102	GLU	-1	-0.896	-0.947	17.869	0.084	0.084	0.000	0.000	0.000	0.000
18	A	103	LEU	0	-0.036	-0.024	13.880	0.032	0.032	0.000	0.000	0.000	0.000
19	A	104	ILE	0	-0.023	-0.001	18.024	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	105	ARG	1	0.944	0.966	17.939	-0.347	-0.347	0.000	0.000	0.000	0.000
21	A	106	VAL	0	0.025	0.022	12.399	0.028	0.028	0.000	0.000	0.000	0.000
22	A	107	GLN	0	-0.008	-0.004	15.508	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	108	PRO	0	0.039	0.000	11.921	0.073	0.073	0.000	0.000	0.000	0.000
24	A	109	ARG	1	0.856	0.913	13.301	-0.704	-0.704	0.000	0.000	0.000	0.000
25	A	110	GLY	0	0.019	0.031	10.884	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	111	GLU	-1	-0.826	-0.915	8.699	2.312	2.312	0.000	0.000	0.000	0.000
27	A	112	MET	0	-0.018	0.009	10.026	0.074	0.074	0.000	0.000	0.000	0.000
28	A	113	MET	0	-0.022	0.002	10.550	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	114	GLN	0	-0.005	0.015	13.651	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	115	VAL	0	-0.011	-0.014	14.404	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	116	TRP	0	-0.005	-0.003	17.253	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	117	ILE	0	0.016	-0.006	18.065	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	118	GLN	0	0.060	0.029	20.790	0.007	0.007	0.000	0.000	0.000	0.000
34	A	119	PRO	0	-0.052	-0.025	23.696	0.006	0.006	0.000	0.000	0.000	0.000
35	A	120	LEU	0	0.029	0.025	21.158	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	121	PRO	0	0.063	0.034	25.209	0.009	0.009	0.000	0.000	0.000	0.000
37	A	122	PHE	0	0.030	0.008	24.855	0.009	0.009	0.000	0.000	0.000	0.000
38	A	123	SER	0	0.031	0.009	24.401	0.017	0.017	0.000	0.000	0.000	0.000
39	A	124	GLN	0	0.006	0.010	20.658	0.005	0.005	0.000	0.000	0.000	0.000
40	A	125	LEU	0	0.031	0.016	19.687	0.013	0.013	0.000	0.000	0.000	0.000
41	A	126	VAL	0	-0.011	-0.011	19.556	0.036	0.036	0.000	0.000	0.000	0.000
42	A	127	SER	0	-0.006	-0.011	19.671	0.012	0.012	0.000	0.000	0.000	0.000
43	A	128	TRP	0	-0.008	-0.009	12.870	0.011	0.011	0.000	0.000	0.000	0.000
44	A	129	ILE	0	0.007	-0.006	14.890	0.059	0.059	0.000	0.000	0.000	0.000
45	A	130	ALA	0	0.014	0.018	15.290	0.080	0.080	0.000	0.000	0.000	0.000
46	A	131	TYR	0	-0.002	-0.023	10.232	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	132	LEU	0	-0.013	-0.010	9.674	0.028	0.028	0.000	0.000	0.000	0.000
48	A	133	GLN	0	0.000	-0.001	10.510	0.271	0.271	0.000	0.000	0.000	0.000
49	A	134	GLU	-1	-0.889	-0.929	11.766	0.030	0.030	0.000	0.000	0.000	0.000
50	A	135	ARG	1	0.761	0.868	10.083	0.034	0.034	0.000	0.000	0.000	0.000
51	A	136	GLN	0	-0.052	-0.022	5.801	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	137	GLY	0	0.026	0.032	6.372	1.200	1.200	0.000	0.000	0.000	0.000
53	A	138	VAL	0	-0.092	-0.050	7.387	0.522	0.522	0.000	0.000	0.000	0.000
54	A	139	SER	0	0.057	0.029	9.564	-0.426	-0.426	0.000	0.000	0.000	0.000
55	A	140	VAL	0	-0.009	-0.012	13.014	0.091	0.091	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.830	-0.907	15.432	0.815	0.815	0.000	0.000	0.000	0.000
57	A	142	ALA	0	-0.011	-0.011	17.225	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	143	ILE	0	-0.019	-0.018	19.742	0.025	0.025	0.000	0.000	0.000	0.000
59	A	144	ASP	-1	-0.835	-0.909	22.119	0.240	0.240	0.000	0.000	0.000	0.000
60	A	145	ILE	0	-0.008	-0.009	23.682	0.003	0.003	0.000	0.000	0.000	0.000
61	A	146	ASP	-1	-0.788	-0.865	27.115	0.176	0.176	0.000	0.000	0.000	0.000
62	A	147	ARG	1	0.927	0.944	29.960	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	148	GLY	0	0.051	0.044	31.562	0.004	0.004	0.000	0.000	0.000	0.000
64	A	149	LYS	1	0.787	0.861	31.222	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	150	VAL	0	0.006	-0.010	30.652	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	151	ASN	0	0.004	0.004	33.249	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	152	GLY	0	0.036	0.034	32.769	0.003	0.003	0.000	0.000	0.000	0.000
68	A	153	VAL	0	-0.068	-0.032	28.310	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	154	VAL	0	-0.016	-0.015	25.934	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	155	GLU	-1	-0.756	-0.862	26.928	0.156	0.156	0.000	0.000	0.000	0.000
71	A	156	VAL	0	-0.022	-0.011	21.242	0.007	0.007	0.000	0.000	0.000	0.000
72	A	157	LYS	1	0.828	0.913	24.523	-0.203	-0.203	0.000	0.000	0.000	0.000
73	A	158	ARG	1	0.830	0.899	22.168	-0.337	-0.337	0.000	0.000	0.000	0.000
74	A	159	LEU	0	0.035	0.021	17.017	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	160	GLN	0	-0.042	-0.030	16.745	0.045	0.045	0.000	0.000	0.000	0.000
76	A	161	LEU	0	0.019	0.020	12.069	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	162	LYS	1	0.841	0.899	11.175	-0.907	-0.907	0.000	0.000	0.000	0.000
78	A	163	ARG	1	0.897	0.939	2.871	-13.960	-11.890	1.802	-1.400	-2.471	0.012
79	A	164	GLY	0	0.022	0.035	7.882	0.233	0.233	0.000	0.000	0.000	0.000
80	A	165	GLY	0	-0.077	-0.047	6.533	-0.126	-0.126	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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