FMO DATABASE

FMODB ID: QL5MY

Calculation Name: 2XW6-C-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

PDB ID: 2XW6

Chain ID: C

ChEMBL ID:

UniProt ID: B3VH91

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1031974.453657
FMO2-HF: Nuclear repulsion	984301.318812
FMO2-HF: Total energy	-47673.134845
FMO2-MP2: Total energy	-47810.576867

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-71.38	-69.281	0.068	-0.997	-1.17	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.915

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	3	ALA	0	0.016	0.017	3.496	-11.063	-9.759	0.008	-0.717	-0.595	-0.002
31	A	31	PRO	0	-0.023	-0.003	2.827	3.767	4.562	0.060	-0.280	-0.575	-0.003
4	A	4	LEU	0	0.015	0.016	5.933	3.685	3.685	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.003	-0.006	8.993	0.809	0.809	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.004	-0.004	12.118	1.586	1.586	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.013	-0.020	15.034	0.470	0.470	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.000	0.008	18.698	0.101	0.101	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.073	0.036	22.111	0.141	0.141	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.832	-0.911	25.763	-11.668	-11.668	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.017	-0.002	27.812	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.826	0.916	24.777	11.355	11.355	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.795	0.868	23.067	12.341	12.341	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.938	-0.952	23.518	-11.243	-11.243	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.787	-0.905	24.625	-11.859	-11.859	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.019	-0.007	17.797	-0.687	-0.687	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.011	0.012	19.808	-0.804	-0.804	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.041	0.017	21.084	-0.369	-0.369	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.050	-0.030	15.481	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.034	-0.033	16.813	-0.988	-0.988	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.026	-0.011	17.582	-0.264	-0.264	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.839	0.909	20.073	13.600	13.600	0.000	0.000	0.000	0.000
23	A	23	HIS	1	0.842	0.909	16.082	16.526	16.526	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.903	0.964	15.217	16.952	16.952	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.875	-0.925	14.155	-20.826	-20.826	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.033	0.016	12.100	-1.121	-1.121	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.020	-0.017	10.767	-2.500	-2.500	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.017	-0.015	9.541	-2.626	-2.626	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.811	0.902	8.349	22.891	22.891	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.021	-0.011	4.934	-8.011	-8.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.029	0.022	5.711	0.607	0.607	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.015	-0.003	9.148	0.884	0.884	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.038	0.023	11.366	0.633	0.633	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.044	0.034	15.099	0.431	0.431	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.007	0.010	18.644	0.129	0.129	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.025	-0.034	19.931	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.000	0.000	18.736	0.695	0.695	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.028	0.001	16.900	-0.204	-0.204	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.948	0.979	17.634	13.838	13.838	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.996	1.012	20.495	12.345	12.345	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.031	0.015	15.679	0.275	0.275	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.819	-0.869	15.754	-18.798	-18.798	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.909	-0.972	18.557	-12.754	-12.754	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.002	0.010	21.718	0.433	0.433	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.041	-0.041	17.753	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.041	0.027	18.496	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.073	-0.034	12.640	-0.808	-0.808	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.005	0.001	11.140	0.750	0.750	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.011	-0.010	11.334	-1.910	-1.910	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.810	-0.866	10.338	-26.378	-26.378	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.720	0.835	12.665	19.177	19.177	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.021	0.018	14.088	0.387	0.387	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.049	0.016	17.490	0.729	0.729	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.021	-0.017	20.623	-0.399	-0.399	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.039	0.006	23.019	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.045	0.014	23.774	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.061	-0.019	25.243	0.316	0.316	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.078	0.053	23.923	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.044	-0.024	20.098	-0.607	-0.607	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.844	-0.948	18.681	-15.082	-15.082	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.016	0.014	19.269	-0.740	-0.740	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.011	0.008	17.042	-0.855	-0.855	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.040	-0.007	14.378	-1.200	-1.200	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.023	-0.001	14.613	-1.215	-1.215	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.020	0.008	15.805	-0.353	-0.353	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.831	0.876	10.627	24.603	24.603	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.036	-0.020	10.713	-2.444	-2.444	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.009	0.004	12.227	-0.467	-0.467	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.947	-0.975	10.919	-22.269	-22.269	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.020	9.082	-1.496	-1.496	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.874	0.932	6.256	25.877	25.877	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.047	-0.013	6.608	-6.084	-6.084	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.040	-0.007	5.319	0.609	0.609	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.057	0.008	7.851	2.834	2.834	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.006	0.001	11.253	-1.305	-1.305	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.012	0.000	13.752	1.174	1.174	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.022	0.003	16.357	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.047	-0.024	19.619	0.634	0.634	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.980	0.986	22.390	12.051	12.051	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.777	-0.861	25.416	-10.080	-10.080	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.116	-0.062	28.925	0.049	0.049	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.028	-0.019	31.132	0.281	0.281	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.048	-0.059	32.931	0.323	0.323	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.001	0.018	30.340	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.049	-0.034	31.354	0.478	0.478	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.010	-0.010	32.006	-0.273	-0.273	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.036	-0.013	29.325	0.193	0.193	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.820	-0.901	27.633	-11.795	-11.795	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.001	0.024	23.769	0.148	0.148	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.812	-0.911	26.123	-11.832	-11.832	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.007	-0.021	22.050	-0.540	-0.540	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.020	-0.007	23.239	-0.601	-0.601	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	0.005	22.665	-0.189	-0.189	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.030	0.001	17.251	-0.540	-0.540	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.013	0.015	19.022	-0.720	-0.720	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.968	0.989	20.591	11.990	11.990	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.033	-0.010	16.526	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.041	-0.026	15.981	-1.090	-1.090	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.875	-0.941	16.863	-14.955	-14.955	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.093	-0.043	18.200	0.184	0.184	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.026	-0.009	13.320	-0.471	-0.471	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.004	0.022	13.603	-1.172	-1.172	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.066	-0.026	11.162	-1.476	-1.476	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.002	-0.005	12.294	1.288	1.288	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.030	0.009	14.553	-0.993	-0.993	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.009	0.006	17.020	0.953	0.953	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.022	-0.006	18.832	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.001	-0.005	21.804	0.597	0.597	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.064	0.019	21.658	-0.596	-0.596	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.029	0.024	21.732	-0.535	-0.535	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.007	-0.008	20.876	-0.228	-0.228	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.023	0.013	17.489	-0.726	-0.726	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.785	-0.883	17.629	-15.625	-15.625	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.006	-0.001	19.459	-0.292	-0.292	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.011	0.011	14.290	-0.315	-0.315	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.052	-0.006	14.700	-1.446	-1.446	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.027	0.007	15.101	-0.977	-0.977	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.019	0.018	10.180	-0.959	-0.959	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.013	-0.004	9.489	-1.435	-1.435	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.004	-0.024	10.789	-1.338	-1.338	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.083	-0.043	13.009	0.098	0.098	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.051	-0.028	7.678	-0.530	-0.530	0.000	0.000	0.000	0.000
124	A	124	VAL	-1	-0.928	-0.926	7.024	-29.591	-29.591	0.000	0.000	0.000	0.000

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