FMO DATABASE

FMODB ID: 4JZ8N

Calculation Name: 3T2X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T2X

Chain ID: A

ChEMBL ID:

UniProt ID: Q12QS6

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	118
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-897571.415424
FMO2-HF: Nuclear repulsion	852653.549252
FMO2-HF: Total energy	-44917.866173
FMO2-MP2: Total energy	-45047.993013

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-13.437	-9.25	1.753	-2.394	-3.548	-0.022

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.028

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	5	GLN	0	-0.038	-0.023	2.543	-5.616	-3.513	1.116	-1.335	-1.884	-0.011
4	A	6	GLU	-1	-0.869	-0.935	2.944	-9.319	-7.235	0.637	-1.059	-1.664	-0.011
5	A	7	LEU	0	-0.043	-0.026	5.465	0.620	0.620	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.014	0.006	6.056	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.008	0.006	9.087	0.158	0.158	0.000	0.000	0.000	0.000
8	A	10	MET	0	-0.019	-0.009	10.559	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.012	0.013	9.149	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.002	-0.007	11.047	0.200	0.200	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.008	-0.007	8.177	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.030	-0.007	14.240	0.083	0.083	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.009	0.000	17.019	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.039	-0.044	19.521	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.843	-0.903	21.815	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.014	0.003	20.768	0.021	0.021	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.003	0.016	21.552	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.045	-0.013	16.865	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.006	0.015	15.894	0.040	0.040	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.025	-0.005	16.210	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.010	0.001	12.505	0.092	0.092	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.018	-0.013	14.779	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.004	0.001	15.261	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.018	0.011	11.588	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.025	-0.001	14.999	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.038	0.009	16.385	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.029	-0.013	17.439	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.026	0.017	15.907	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.932	-0.960	16.915	-0.420	-0.420	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.033	-0.017	15.311	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.003	-0.019	18.211	0.073	0.073	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.069	0.020	18.152	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.085	-0.033	19.763	0.071	0.071	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.056	0.022	20.419	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.026	-0.001	22.341	0.035	0.035	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.005	-0.008	23.453	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.867	0.903	20.343	0.280	0.280	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.054	0.049	26.238	0.016	0.016	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.024	-0.001	27.973	0.009	0.009	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.028	-0.016	30.632	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.025	0.010	31.026	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.040	0.023	33.138	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	CYS	0	0.006	-0.014	31.418	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.036	-0.022	29.188	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.077	-0.043	27.000	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.026	0.023	28.073	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.002	0.003	25.340	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.013	0.000	25.747	0.018	0.018	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.013	0.015	24.747	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.012	0.007	20.364	0.008	0.008	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.017	-0.006	21.837	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.064	0.016	20.604	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	TRP	0	-0.012	0.003	18.926	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.003	0.001	12.289	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.013	-0.006	15.709	0.043	0.043	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.031	0.019	12.561	0.043	0.043	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.012	-0.002	10.458	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.007	0.016	12.821	0.037	0.037	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.021	0.000	14.148	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.040	-0.008	16.846	0.075	0.075	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.029	0.003	18.100	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.002	-0.004	20.999	0.039	0.039	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.010	-0.014	24.449	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.987	0.995	26.249	0.215	0.215	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.002	-0.003	26.438	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.030	-0.036	31.448	0.019	0.019	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.028	0.000	29.882	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.040	-0.023	32.773	0.006	0.006	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.024	-0.009	32.945	0.010	0.010	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.808	-0.898	34.304	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.012	-0.009	34.501	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.024	0.009	35.736	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	SER	0	0.013	-0.006	33.897	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.014	-0.005	29.342	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.043	0.048	26.059	0.019	0.019	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.046	-0.019	25.312	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.017	-0.018	21.273	0.020	0.020	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.023	-0.019	21.252	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.027	-0.003	18.540	0.040	0.040	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.036	-0.008	15.644	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.031	-0.027	6.335	0.211	0.211	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.050	-0.027	11.420	0.117	0.117	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.042	0.026	5.338	0.406	0.406	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.018	-0.029	9.425	0.208	0.208	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.018	0.011	9.813	0.004	0.004	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.010	0.011	5.588	0.428	0.428	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.029	-0.009	5.353	-0.399	-0.399	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.036	0.013	7.499	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.905	0.943	8.435	0.683	0.683	0.000	0.000	0.000	0.000
90	A	93	ILE	0	0.018	0.015	12.037	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.025	0.003	14.645	0.124	0.124	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.052	-0.049	17.967	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.022	0.008	20.668	0.043	0.043	0.000	0.000	0.000	0.000
94	A	97	TRP	0	-0.008	-0.009	24.162	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	98	GLN	0	-0.030	-0.030	26.072	0.041	0.041	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.011	0.015	29.072	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.012	0.003	31.499	0.016	0.016	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.036	0.011	34.439	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.046	-0.027	37.140	0.004	0.004	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.020	0.012	39.219	0.005	0.005	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.085	-0.047	39.309	0.006	0.006	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.011	-0.015	41.722	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.034	0.027	42.464	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.051	0.019	38.369	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	SER	0	-0.068	-0.048	38.031	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	109	GLN	0	0.060	0.024	39.624	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.043	0.002	33.314	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.005	0.014	33.434	0.004	0.004	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.880	0.924	30.457	0.165	0.165	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.044	0.031	28.652	0.019	0.019	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.035	-0.012	22.717	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.735	-0.831	21.380	-0.293	-0.293	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.060	-0.030	16.491	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.017	0.013	15.992	0.034	0.034	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.025	-0.002	12.791	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	119	GLN	0	0.060	0.048	5.237	-0.385	-0.385	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.013	-0.016	10.727	0.268	0.268	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.007	0.014	8.806	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)