FMO DATABASE

FMODB ID: LZ6Q9

Calculation Name: 4Q97-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q97

Chain ID: A

ChEMBL ID:

UniProt ID: Q90544

Base Structure: X-ray

Registration Date: 2023-06-26

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-766597.970924
FMO2-HF: Nuclear repulsion	724706.208424
FMO2-HF: Total energy	-41891.762499
FMO2-MP2: Total energy	-42012.96351

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:134:SER)

Summations of interaction energy for fragment #1(A:134:SER)

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.
1.41	2.964	-0.023	-0.659	-0.872	0.001

Interaction energy analysis for fragmet #1(A:134:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.039

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	136	MET	0	-0.013	0.003	3.793	1.019	2.573	-0.023	-0.659	-0.872	0.001
4	A	137	GLY	0	0.042	0.008	5.731	0.162	0.162	0.000	0.000	0.000	0.000
5	A	138	ILE	0	-0.045	-0.014	9.342	0.090	0.090	0.000	0.000	0.000	0.000
6	A	139	PRO	0	0.009	0.002	11.588	0.001	0.001	0.000	0.000	0.000	0.000
7	A	140	PRO	0	0.001	0.005	12.568	0.008	0.008	0.000	0.000	0.000	0.000
8	A	141	SER	0	-0.013	-0.010	15.650	0.020	0.020	0.000	0.000	0.000	0.000
9	A	142	PRO	0	0.033	0.010	18.849	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	143	PRO	0	-0.041	0.006	22.219	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	144	ILE	0	0.048	0.018	25.286	0.012	0.012	0.000	0.000	0.000	0.000
12	A	145	VAL	0	0.003	-0.006	27.872	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	146	SER	0	-0.046	-0.032	31.123	0.006	0.006	0.000	0.000	0.000	0.000
14	A	147	LEU	0	0.010	-0.001	34.544	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	148	LEU	0	-0.007	-0.001	37.358	0.002	0.002	0.000	0.000	0.000	0.000
16	A	149	HIS	0	0.019	0.011	40.634	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	150	SER	0	-0.021	-0.008	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	151	ALA	0	0.052	0.026	46.800	0.000	0.000	0.000	0.000	0.000	0.000
19	A	152	THR	0	0.015	0.025	49.506	0.001	0.001	0.000	0.000	0.000	0.000
20	A	153	GLU	-1	-0.824	-0.922	52.226	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	154	GLU	-1	-0.865	-0.932	53.241	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	155	GLN	0	-0.036	-0.006	48.053	0.000	0.000	0.000	0.000	0.000	0.000
23	A	156	ARG	1	0.918	0.930	52.581	0.017	0.017	0.000	0.000	0.000	0.000
24	A	157	ALA	0	0.001	0.005	55.325	0.001	0.001	0.000	0.000	0.000	0.000
25	A	158	ASN	0	-0.079	-0.053	54.081	0.000	0.000	0.000	0.000	0.000	0.000
26	A	159	ARG	1	0.908	0.948	55.293	0.016	0.016	0.000	0.000	0.000	0.000
27	A	160	PHE	0	-0.070	-0.033	48.028	0.000	0.000	0.000	0.000	0.000	0.000
28	A	161	VAL	0	0.022	0.021	47.672	0.001	0.001	0.000	0.000	0.000	0.000
29	A	162	GLN	0	0.051	0.035	43.270	0.001	0.001	0.000	0.000	0.000	0.000
30	A	163	LEU	0	-0.014	-0.008	42.000	0.001	0.001	0.000	0.000	0.000	0.000
31	A	164	VAL	0	-0.010	-0.011	37.174	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	165	CYS	0	-0.077	-0.008	34.721	0.001	0.001	0.000	0.000	0.000	0.000
33	A	166	LEU	0	0.004	-0.003	32.193	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	167	ILE	0	0.012	0.007	27.776	0.004	0.004	0.000	0.000	0.000	0.000
35	A	168	SER	0	-0.007	-0.015	27.550	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	169	GLY	0	0.045	0.039	23.807	0.008	0.008	0.000	0.000	0.000	0.000
37	A	170	TYR	0	-0.026	0.003	21.812	0.001	0.001	0.000	0.000	0.000	0.000
38	A	171	TYR	0	0.089	0.037	14.697	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	172	PRO	0	0.000	-0.016	16.677	0.012	0.012	0.000	0.000	0.000	0.000
40	A	173	GLU	-1	-0.901	-0.944	19.167	-0.161	-0.161	0.000	0.000	0.000	0.000
41	A	174	ASN	0	0.000	-0.020	21.989	0.006	0.006	0.000	0.000	0.000	0.000
42	A	175	ILE	0	0.002	0.011	23.788	0.008	0.008	0.000	0.000	0.000	0.000
43	A	176	ALA	0	-0.048	-0.009	26.566	0.000	0.000	0.000	0.000	0.000	0.000
44	A	177	VAL	0	0.020	0.002	29.824	0.004	0.004	0.000	0.000	0.000	0.000
45	A	178	SER	0	-0.037	-0.014	32.846	0.002	0.002	0.000	0.000	0.000	0.000
46	A	179	TRP	0	0.049	0.011	36.074	0.003	0.003	0.000	0.000	0.000	0.000
47	A	180	GLN	0	0.009	-0.014	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	181	LYS	1	0.886	0.923	41.705	0.014	0.014	0.000	0.000	0.000	0.000
49	A	182	ASN	0	0.016	-0.008	45.209	0.000	0.000	0.000	0.000	0.000	0.000
50	A	183	THR	0	-0.038	-0.010	43.282	0.002	0.002	0.000	0.000	0.000	0.000
51	A	184	LYS	1	0.949	0.971	42.770	0.007	0.007	0.000	0.000	0.000	0.000
52	A	185	THR	0	0.031	0.014	40.454	0.000	0.000	0.000	0.000	0.000	0.000
53	A	186	ILE	0	-0.030	0.005	42.052	0.001	0.001	0.000	0.000	0.000	0.000
54	A	187	THR	0	0.001	0.001	42.281	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	188	SER	0	0.065	0.019	43.255	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	189	GLY	0	-0.027	-0.008	44.673	0.001	0.001	0.000	0.000	0.000	0.000
57	A	190	PHE	0	-0.035	-0.026	37.691	0.000	0.000	0.000	0.000	0.000	0.000
58	A	191	ALA	0	0.018	0.024	39.632	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	192	THR	0	0.009	0.001	33.119	0.004	0.004	0.000	0.000	0.000	0.000
60	A	193	THR	0	-0.006	0.005	33.383	0.000	0.000	0.000	0.000	0.000	0.000
61	A	194	SER	0	0.030	0.007	31.746	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	195	PRO	0	-0.015	-0.003	27.230	0.005	0.005	0.000	0.000	0.000	0.000
63	A	196	VAL	0	0.011	0.002	28.625	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	197	LYS	1	0.981	0.986	20.048	0.233	0.233	0.000	0.000	0.000	0.000
65	A	198	THR	0	-0.006	-0.007	24.517	0.003	0.003	0.000	0.000	0.000	0.000
66	A	199	SER	0	0.015	-0.009	23.914	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	200	SER	0	-0.003	-0.007	21.239	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	201	ASN	0	-0.065	-0.022	16.965	0.000	0.000	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.821	-0.902	19.281	-0.136	-0.136	0.000	0.000	0.000	0.000
70	A	203	PHE	0	-0.030	-0.006	20.577	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	204	SER	0	-0.006	-0.012	24.795	0.013	0.013	0.000	0.000	0.000	0.000
72	A	205	CYS	0	-0.066	-0.011	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	206	ALA	0	0.050	0.033	31.102	0.005	0.005	0.000	0.000	0.000	0.000
74	A	207	SER	0	-0.013	0.002	34.498	0.000	0.000	0.000	0.000	0.000	0.000
75	A	208	LEU	0	-0.006	-0.007	36.427	0.003	0.003	0.000	0.000	0.000	0.000
76	A	209	LEU	0	0.024	0.022	40.150	0.000	0.000	0.000	0.000	0.000	0.000
77	A	210	LYS	1	0.960	0.991	42.902	0.033	0.033	0.000	0.000	0.000	0.000
78	A	211	VAL	0	-0.024	-0.016	45.842	0.000	0.000	0.000	0.000	0.000	0.000
79	A	212	PRO	0	0.044	0.002	48.491	0.000	0.000	0.000	0.000	0.000	0.000
80	A	213	LEU	0	0.042	0.026	52.178	0.001	0.001	0.000	0.000	0.000	0.000
81	A	214	GLN	0	0.021	0.009	53.902	0.000	0.000	0.000	0.000	0.000	0.000
82	A	215	GLU	-1	-0.898	-0.942	51.236	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	216	TRP	0	0.037	0.026	46.103	0.000	0.000	0.000	0.000	0.000	0.000
84	A	217	SER	0	0.067	0.032	51.473	0.000	0.000	0.000	0.000	0.000	0.000
85	A	218	ARG	1	0.856	0.957	53.394	0.012	0.012	0.000	0.000	0.000	0.000
86	A	219	GLY	0	0.036	0.016	51.966	0.001	0.001	0.000	0.000	0.000	0.000
87	A	220	SER	0	-0.059	-0.028	48.800	0.001	0.001	0.000	0.000	0.000	0.000
88	A	221	VAL	0	-0.035	-0.002	43.409	0.000	0.000	0.000	0.000	0.000	0.000
89	A	222	TYR	0	0.005	-0.010	43.066	0.000	0.000	0.000	0.000	0.000	0.000
90	A	223	SER	0	0.024	0.009	38.544	0.001	0.001	0.000	0.000	0.000	0.000
91	A	225	GLN	0	0.022	-0.007	32.721	0.005	0.005	0.000	0.000	0.000	0.000
92	A	226	VAL	0	0.003	-0.011	27.931	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	227	SER	0	0.005	0.002	27.526	0.006	0.006	0.000	0.000	0.000	0.000
94	A	228	HIS	0	-0.010	-0.015	19.617	0.009	0.009	0.000	0.000	0.000	0.000
95	A	229	SER	0	0.029	0.005	22.076	0.009	0.009	0.000	0.000	0.000	0.000
96	A	230	ALA	0	0.013	0.015	17.119	0.012	0.012	0.000	0.000	0.000	0.000
97	A	231	THR	0	0.008	0.011	17.315	0.006	0.006	0.000	0.000	0.000	0.000
98	A	232	SER	0	-0.049	-0.026	19.445	0.018	0.018	0.000	0.000	0.000	0.000
99	A	233	SER	0	-0.029	0.003	22.135	0.006	0.006	0.000	0.000	0.000	0.000
100	A	234	ASN	0	0.002	-0.021	24.604	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	235	GLN	0	-0.045	-0.031	26.874	0.009	0.009	0.000	0.000	0.000	0.000
102	A	236	ARG	1	0.968	0.990	30.310	0.002	0.002	0.000	0.000	0.000	0.000
103	A	237	LYS	1	0.914	0.976	33.246	0.021	0.021	0.000	0.000	0.000	0.000
104	A	238	GLU	-1	-0.875	-0.938	36.488	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	239	ILE	0	-0.008	0.004	40.247	0.000	0.000	0.000	0.000	0.000	0.000
106	A	240	ARG	1	0.913	0.938	43.121	0.008	0.008	0.000	0.000	0.000	0.000
107	A	241	SER	0	-0.012	-0.001	46.927	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:SER)