FMO DATABASE

FMODB ID: VQLM1

Calculation Name: 4G7X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G7X

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0H3

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	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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-707029.167284
FMO2-HF: Nuclear repulsion	668489.119559
FMO2-HF: Total energy	-38540.047724
FMO2-MP2: Total energy	-38653.590446

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(B:254:ASN)

Summations of interaction energy for fragment #1(B:254: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.
-15.924	-10.365	1.348	-2.794	-4.114	0.021

Interaction energy analysis for fragmet #1(B:254:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.009

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	B	256	ALA	0	0.088	0.033	3.818	1.854	4.335	-0.024	-1.313	-1.144	0.004
4	B	257	ALA	0	0.052	0.030	6.453	-0.154	-0.154	0.000	0.000	0.000	0.000
5	B	258	ARG	1	0.818	0.874	2.623	-5.809	-4.004	1.312	-0.954	-2.164	0.011
6	B	259	GLN	0	0.013	0.002	3.289	-6.612	-5.339	0.060	-0.527	-0.806	0.006
7	B	260	GLN	0	0.013	0.019	5.993	-1.377	-1.377	0.000	0.000	0.000	0.000
8	B	261	PHE	0	-0.012	0.006	7.634	-0.651	-0.651	0.000	0.000	0.000	0.000
9	B	262	VAL	0	0.016	0.001	6.580	-0.645	-0.645	0.000	0.000	0.000	0.000
10	B	263	THR	0	-0.027	-0.022	9.274	-0.583	-0.583	0.000	0.000	0.000	0.000
11	B	264	SER	0	0.000	0.001	11.557	-0.364	-0.364	0.000	0.000	0.000	0.000
12	B	265	GLU	-1	-0.793	-0.865	11.935	0.413	0.413	0.000	0.000	0.000	0.000
13	B	266	VAL	0	-0.019	-0.015	12.501	-0.209	-0.209	0.000	0.000	0.000	0.000
14	B	267	GLY	0	0.011	0.016	14.970	-0.141	-0.141	0.000	0.000	0.000	0.000
15	B	268	ARG	1	0.806	0.871	15.860	-0.616	-0.616	0.000	0.000	0.000	0.000
16	B	269	TYR	0	0.017	-0.014	15.522	-0.101	-0.101	0.000	0.000	0.000	0.000
17	B	270	GLY	0	0.062	0.039	18.829	-0.067	-0.067	0.000	0.000	0.000	0.000
18	B	271	ALA	0	-0.012	0.006	20.576	-0.063	-0.063	0.000	0.000	0.000	0.000
19	B	272	ILE	0	-0.026	-0.011	20.747	-0.051	-0.051	0.000	0.000	0.000	0.000
20	B	273	TYR	0	0.006	-0.031	19.434	-0.027	-0.027	0.000	0.000	0.000	0.000
21	B	274	THR	0	-0.004	-0.014	24.332	-0.031	-0.031	0.000	0.000	0.000	0.000
22	B	275	GLN	0	-0.007	0.002	26.706	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	276	LEU	0	0.008	0.010	25.755	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	277	ILE	0	-0.001	0.004	27.003	-0.020	-0.020	0.000	0.000	0.000	0.000
25	B	278	ARG	1	0.874	0.927	28.565	-0.284	-0.284	0.000	0.000	0.000	0.000
26	B	279	GLN	0	-0.026	-0.015	31.578	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	280	ASN	0	-0.028	-0.008	32.716	-0.023	-0.023	0.000	0.000	0.000	0.000
28	B	281	LEU	0	-0.065	-0.017	34.581	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	282	LEU	0	0.001	0.003	36.758	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	283	VAL	0	-0.013	-0.008	40.421	0.007	0.007	0.000	0.000	0.000	0.000
31	B	284	GLU	-1	-0.853	-0.934	41.519	0.111	0.111	0.000	0.000	0.000	0.000
32	B	285	ASP	-1	-0.877	-0.942	42.685	0.133	0.133	0.000	0.000	0.000	0.000
33	B	286	SER	0	-0.113	-0.055	44.104	0.009	0.009	0.000	0.000	0.000	0.000
34	B	287	PHE	0	0.017	-0.003	38.763	0.009	0.009	0.000	0.000	0.000	0.000
35	B	288	ARG	1	0.986	0.995	38.955	-0.139	-0.139	0.000	0.000	0.000	0.000
36	B	289	GLY	0	-0.019	-0.011	37.689	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	290	LYS	1	0.828	0.927	37.005	-0.165	-0.165	0.000	0.000	0.000	0.000
38	B	291	GLN	0	0.032	-0.015	30.722	0.017	0.017	0.000	0.000	0.000	0.000
39	B	292	CYS	0	-0.055	-0.014	31.959	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	293	ARG	1	0.847	0.901	25.181	-0.349	-0.349	0.000	0.000	0.000	0.000
41	B	294	VAL	0	0.027	-0.001	26.268	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	295	ASN	0	-0.011	-0.015	20.723	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	296	LEU	0	0.016	0.006	22.850	-0.042	-0.042	0.000	0.000	0.000	0.000
44	B	297	LYS	1	0.885	0.940	21.120	-0.216	-0.216	0.000	0.000	0.000	0.000
45	B	298	LEU	0	-0.025	-0.005	20.816	-0.029	-0.029	0.000	0.000	0.000	0.000
46	B	299	ILE	0	0.046	0.012	21.106	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	300	PRO	0	-0.013	-0.010	18.232	0.009	0.009	0.000	0.000	0.000	0.000
48	B	301	THR	0	-0.019	-0.018	20.853	-0.022	-0.022	0.000	0.000	0.000	0.000
49	B	302	GLY	0	0.010	0.007	23.593	0.020	0.020	0.000	0.000	0.000	0.000
50	B	303	THR	0	-0.013	-0.017	20.720	-0.025	-0.025	0.000	0.000	0.000	0.000
51	B	304	GLY	0	0.012	0.022	20.356	0.022	0.022	0.000	0.000	0.000	0.000
52	B	305	ALA	0	0.006	0.003	20.690	-0.031	-0.031	0.000	0.000	0.000	0.000
53	B	306	LEU	0	0.036	0.028	22.757	0.021	0.021	0.000	0.000	0.000	0.000
54	B	307	LEU	0	0.017	0.000	24.963	0.010	0.010	0.000	0.000	0.000	0.000
55	B	308	GLY	0	0.009	0.011	25.578	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	309	SER	0	-0.034	-0.030	25.712	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	310	LEU	0	-0.004	0.006	26.164	0.020	0.020	0.000	0.000	0.000	0.000
58	B	311	THR	0	-0.034	-0.011	26.604	-0.017	-0.017	0.000	0.000	0.000	0.000
59	B	312	VAL	0	0.012	-0.013	28.031	0.023	0.023	0.000	0.000	0.000	0.000
60	B	313	LEU	0	-0.066	-0.021	24.744	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	314	ASP	-1	-0.788	-0.857	29.295	0.298	0.298	0.000	0.000	0.000	0.000
62	B	315	GLY	0	0.069	0.026	31.858	0.011	0.011	0.000	0.000	0.000	0.000
63	B	316	ASP	-1	-0.852	-0.912	34.343	0.151	0.151	0.000	0.000	0.000	0.000
64	B	317	SER	0	0.052	0.017	37.215	0.001	0.001	0.000	0.000	0.000	0.000
65	B	318	ARG	1	0.984	0.994	39.019	-0.135	-0.135	0.000	0.000	0.000	0.000
66	B	319	LEU	0	0.033	0.039	34.748	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	321	ALA	0	-0.035	-0.012	35.328	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	322	ALA	0	0.030	0.013	37.673	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	323	THR	0	0.000	-0.019	31.312	0.003	0.003	0.000	0.000	0.000	0.000
70	B	324	LYS	1	0.921	0.966	33.189	-0.123	-0.123	0.000	0.000	0.000	0.000
71	B	325	ARG	1	0.925	0.971	34.161	-0.088	-0.088	0.000	0.000	0.000	0.000
72	B	326	ALA	0	0.023	0.011	33.837	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	327	VAL	0	-0.010	-0.021	28.853	0.000	0.000	0.000	0.000	0.000	0.000
74	B	328	ALA	0	-0.063	-0.029	31.314	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	329	GLN	0	0.008	0.009	33.616	-0.016	-0.016	0.000	0.000	0.000	0.000
76	B	330	VAL	0	-0.039	0.005	28.023	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	331	ASN	0	-0.013	-0.005	30.935	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	332	SER	0	-0.016	-0.015	25.869	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	333	PHE	0	-0.003	0.003	22.923	0.026	0.026	0.000	0.000	0.000	0.000
80	B	334	PRO	0	0.012	-0.001	21.278	-0.021	-0.021	0.000	0.000	0.000	0.000
81	B	335	LEU	0	0.030	0.022	16.561	0.055	0.055	0.000	0.000	0.000	0.000
82	B	336	PRO	0	-0.027	0.009	13.365	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	337	LYS	1	0.861	0.908	15.036	0.302	0.302	0.000	0.000	0.000	0.000
84	B	338	ASP	-1	-0.832	-0.910	12.296	-0.487	-0.487	0.000	0.000	0.000	0.000
85	B	339	GLN	0	0.036	0.011	9.114	0.017	0.017	0.000	0.000	0.000	0.000
86	B	340	PRO	0	0.061	0.022	7.993	0.270	0.270	0.000	0.000	0.000	0.000
87	B	341	ASP	-1	-0.769	-0.853	5.356	1.332	1.332	0.000	0.000	0.000	0.000
88	B	342	VAL	0	0.014	0.004	8.197	0.425	0.425	0.000	0.000	0.000	0.000
89	B	343	VAL	0	0.014	0.004	10.708	0.044	0.044	0.000	0.000	0.000	0.000
90	B	344	GLU	-1	-0.829	-0.899	10.736	-0.091	-0.091	0.000	0.000	0.000	0.000
91	B	345	LYS	1	0.902	0.959	9.203	-1.427	-1.427	0.000	0.000	0.000	0.000
92	B	346	LEU	0	-0.007	-0.002	13.292	-0.023	-0.023	0.000	0.000	0.000	0.000
93	B	347	LYS	1	0.815	0.902	15.607	0.041	0.041	0.000	0.000	0.000	0.000
94	B	348	ASN	0	-0.015	0.004	16.689	-0.086	-0.086	0.000	0.000	0.000	0.000
95	B	349	ILE	0	0.028	0.031	17.365	0.095	0.095	0.000	0.000	0.000	0.000
96	B	350	ASN	0	-0.006	0.001	19.265	-0.110	-0.110	0.000	0.000	0.000	0.000
97	B	351	LEU	0	-0.011	0.004	21.330	0.045	0.045	0.000	0.000	0.000	0.000
98	B	352	THR	0	0.000	-0.004	24.024	-0.026	-0.026	0.000	0.000	0.000	0.000
99	B	353	VAL	0	-0.015	-0.001	27.093	0.004	0.004	0.000	0.000	0.000	0.000
100	B	354	ALA	0	0.028	0.007	30.075	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	355	PRO	0	0.024	0.016	33.060	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:254:ASN)